Science.gov

Sample records for molecule processes semiannual

  1. Automated solar cell assembly teamed process research. Semiannual subcontract report, December 6, 1993--June 30, 1994

    SciTech Connect

    Nowlan, M.

    1995-01-01

    This is the second Semiannual Technical Progress Report for the program titled `Automated Solar Cell Assembly Teamed Process Research` funded under National Renewable Energy Laboratory (NREL) subcontract No. ZAG-3-11219-01. This report describes the work done on Phase II of the program in the period from December 6, 1993 to June 30, 1994. Spire`s objective in this program is to develop high throughput (5 MW/yr) automated processes for interconnecting thin (200 {mu}m) silicon solar cells. High yield will be achieved with these fragile cells through the development of low mechanical stress and low thermal stress processes. For example, a machine vision system is being developed for cell alignment without mechanically contacting the cell edges, while a new soldering process is being developed to solder metal interconnect ribbons simultaneously to a cells` front and back contacts, eliminating one of the two heating steps normally used for soldering each cell.

  2. Advanced Processing Technology semiannual report, March--December 1991. Volume 1, Number 1

    SciTech Connect

    Adamson, M.; Kline-Simon, K.

    1991-12-31

    This first issue of the APT Semiannual Report focuses on APT`s defense-related technologies. These technologies are a continuation of the research, development, and engineering work performed by LLNLs Special Isotope Separation (SIS) Program. SIS was the first large-scale DOE venture that had environmentally conscious manufacturing processes and facilities as its deliverables. The objectives were to create a facility where the only outputs were either usable products or disposable wastes, and to comply with existing and anticipated federal, state, and local regulations related to safeguards, security, health and safety. To meet these objectives, revolutionary changes were needed in plutonium processing operations, chemistry, and equipment. New processes had to be developed that enhanced worker safety, minimized operator radiation dose, minimized waste at the point of generation, and provided for built-in recycling of residues. The SIS Program developed and demonstrated the technology (both chemistry and physics) necessary to provide plutonium with individual isotopic tailoring. This process made it possible to transform fuel-grade plutonium into weapon-grade material. However, due to the changing world political climate, the country`s need for plutonium to make new weapons has decreased dramatically. As a result, the planned SIS plutonium-separation plant will not be built. After the SIS Program was canceled in 199 1, Congress directed that the plutonium processing technologies under development for the SIS Program be redirected to the weapons program. APT took over the development of the innovative SIS technologies and is applying them to the development of a new, reconfigured Nuclear Weapons Complex -- Complex 21. ``Close Out of the SIS Program`` describes the completion of the SIS research and development work, and the transfer of key technologies to support this reconfiguration effort.

  3. Annual and semi-annual variability in the lower and upper atmosphere-ionosphere coupling processes by observations from Abastumani (41.75 N, 42.82 E)

    NASA Astrophysics Data System (ADS)

    Didebulidze, G. G.; Todua, M.; Javakhishvili, G.

    2015-12-01

    The importance of annual and semi-annual variability in the long-term variations of the ionosphere F2 layer parameters (NmF2, hmF2), the hydroxyl OH bands, the oxygen green 557.7 nm and red 630.0 line intensities observed from Abastumani is noted. The amplitudes of the semi-annual variations of these upper atmosphere-ionosphere parameters with maxima at equinoctial months depend on the value of the planetary geomagnetic Ap index, also observed in the inter-annual distribution of the total ozone content (TOC) and cloud covering over this region of South Caucasus. The observed dependence of semi-annual variations of these parameters on Ap index indicated possible influence of cosmic factors on the lower and upper atmosphere-ionosphere coupling processes.

  4. Electron-atom /molecule/ collision processes

    NASA Technical Reports Server (NTRS)

    Trajmar, S.

    1980-01-01

    Electron-atom (molecule) collision processes at low and intermediate energies, from near threshold to a few hundred electron volts, are discussed. Attention is given to experimental techniques and procedures, electron impact cross sections, impact excitation and electron-atom scattering in laser fields. Specific examples are presented that illustrate various experimental techniques and interpretations of observations.

  5. Development of an intelligent grinding wheel for in-process monitoring of ceramic grinding. Semi-annual report {number_sign}3

    SciTech Connect

    Malkin, S.; Gao, R.; Guo, C.; Varghese, B.; Pathare, S.

    1998-03-26

    This is the third semi-annual report for the project. The overall objective of this project is to develop sensor-integrated intelligent diamond wheels for grinding of ceramics. Such wheels will be smart enough to monitor and supervise both the wheel preparation and grinding processes without the need to instrument the machine tool. Intelligent wheels will utilize re-useable cores integrated with sensors: to measure the acoustic emission (AE) and grinding force. Signals from the sensors will be transmitted from a rotating wheel to a receiver by telemetry. Wheels will be trained to recognize distinct characteristics associated with truing, dressing and grinding. The technical progress is summarized in this report.

  6. PREFACE: Processes in Isotopes and Molecules

    NASA Astrophysics Data System (ADS)

    Bogdan, Diana; Tosa, Valer

    2009-07-01

    These Proceedings present some of the Invited Lectures and Contributed Papers of the International Conference 'Processes in Isotopes and Molecules' (PIM), held in Cluj-Napoca, Romania, 24-26 September 2009. The PIM conference, started in 1999 as a local event, is now an international conference organized every two years by the National Institute for R&D of Isotopic and Molecular Technologies in Cluj-Napoca, the capital city of Transylvania, Romania. The meetings are attended by researchers in the field of atomic and molecular physics as well as those developing new materials and technologies. The scientific subjects are at the cross-roads of three fundamental research areas: physics, chemistry, and biology. The papers here are grouped according to the five conference topics: T1 - Molecular and biomolecular systems T2 - Modern techniques and technologies T3 - Environmental molecular processes T4 - Hydrogen and renewable sources of energy T5 - Nanostructured materials and nanocomposites We gratefully acknowledge the contribution of our colleagues from the Scientific Committee and Program Committee who contributed their time, energy and expertise to the refereeing process. Finally, we would like to thank people from IOP Publishing for their friendly advice and prompt help during the editing process, as well as for their efforts making the Journal of Physics: Conference Series available to the scientific community. Diana Bogdan and Valer Tosa National Institute for R&D Isotopic and Molecular Technologies, Cluj-Napoca

  7. HTGR process heat program design and analysis. Semiannual progress report, October 1, 1979-March 28, 1980

    SciTech Connect

    Not Available

    1980-10-01

    This report summarizes the results of concept design studies implemented at General Atomic Company (GA) during the first half of FY-80. The studies relate to a plant design for an 842-MW(t) High-Temperature Gas-Cooled Reactor utilizing an intermediate helium heat transfer loop to provide high temperature thermal energy for the production of hydrogen or synthesis gas (H/sub 2/ + CO) by steam-reforming a light hydrocarbon. Basic carbon sources may be coal, residual oil, or oil shale. Work tasks conducted during this period included the 842-MW(t) plant concept design and cost estimate for an 850/sup 0/C reactor outlet temperature. An assessment of the main-loop cooling shutdown system is reported. Major component cost models were prepared and programmed into the Process Heat Reactor Evaluation and Design (PHRED) code.

  8. 78 FR 44307 - Semiannual Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-23

    ... July 23, 2013 Part XIV Department of the Treasury Semiannual Regulatory Agenda #0;#0;Federal Register / Vol. 78 , No. 141 / Tuesday, July 23, 2013 / Unified Agenda#0;#0; ] DEPARTMENT OF THE TREASURY 31 CFR Subtitles A and B Semiannual Agenda AGENCY: Department of the Treasury. ACTION: Semiannual regulatory...

  9. Non-equilibrium processes in interstellar molecules

    NASA Technical Reports Server (NTRS)

    Strelnitskiy, V. S.

    1979-01-01

    The types of nonequilibrium emission and absorption by interstellar molecules are summarized. The observed brightness emission temperatures of compact OH and H2O sources are discussed using the concept of maser amplification. A single thermodynamic approach was used in which masers and anti-masers are considered as heat engines for the theoretical interpretation of the cosmic maser and anti-maser phenomena. The requirements for different models of pumping are formulated and a classification is suggested for the mechanisms of pumping, according to the source and discharge of energy.

  10. Department of Energy Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-12-20

    ... Semiannual Regulatory Agenda 10 CFR Chs. II, III, and X 48 CFR Ch. 9 Regulatory Agenda AGENCY: Department of... ``Regulatory Planning and Review,'' 58 FR 51735, and the Regulatory Flexibility Act, 5 U.S.C. 601 et seq... use throughout the rulemaking process. Timetable: Action Date FR Cite Notice: Public Meeting...

  11. Proposed geomagnetic control of semiannual waves in the mesospheric zonal wind

    NASA Technical Reports Server (NTRS)

    Belmont, A. D.; Nastrom, G. D.; Mayr, H. G.

    1975-01-01

    The polar semiannual oscillation in zonal wind explains midwinter weakening of the polar vortex and the relatively short stratospheric and mesospheric summer easterlies. The phase of the wind oscillation is equinoctial, as is the phase of the semiannual component in magnetic storm activity. For a given altitude, the contours of amplitude of the semiannual wind oscillation have less variability in geomagnetic than in geographic coordinates. It is suggested that the polar wind oscillations are caused by the semiannual maxima in magnetic storm activity, which lead to electron dissociation of O2 into O, in turn increasing ozone more rapidly than the dissociation of N2 destroys ozone, and inducing a semiannual variation in the thermal and wind fields. This implies that geomagnetic processes may cause or affect the development of sudden warmings. As the tropical semiannual wind oscillation is symmetric about the geomagnetic equator, the same processes may also influence the location of the tropical wind wave.

  12. Autophagy proteins in antigen processing for presentation on MHC molecules.

    PubMed

    Münz, Christian

    2016-07-01

    Autophagy describes catabolic pathways that deliver cytoplasmic constituents for lysosomal degradation. Since major histocompatibility complex (MHC) molecules sample protein degradation products and present them to T cells for adaptive immunity, it is maybe not too surprising that autophagy contributes to this protein antigen processing for MHC presentation. However, the recently recognized breath of pathways, by which autophagy contributes to MHC antigen processing, is exciting. Macroautophagy does not only seem to deliver intracellular but facilitates also extracellular antigen processing by lysosomal hydrolysis for MHC class II presentation. Moreover, even MHC class I molecules that usually display proteasomal products are regulated by macroautophagy, probably using a pool of these molecules outside the endoplasmic reticulum, where MHC class I molecules are loaded with peptide during canonical MHC class I antigen processing. This review aims to summarize these recent developments and point out gaps of knowledge, which should be filled by further investigation, in order to harness the different antigen-processing pathways via autophagy for vaccine improvement. PMID:27319339

  13. Energy landscape exploration of the folding processes of biological molecules

    NASA Astrophysics Data System (ADS)

    Engel, Megan Clare

    For decades, scientists from every discipline have struggled to understand the mechanism of biological self-assembly, which allows proteins and nucleic acids to fold reliably into functional three-dimensional structures. Such an understanding may hold the key to eliminating diseases such as Alzheimer's and Parkinson's and to effective protein engineering. The current best framework for describing biological folding processes is that of statistical mechanical energy landscape theory, and one of the most promising experimental techniques for exploring molecular energy landscapes is single molecule force spectroscopy (SMFS), in which molecules are mechanically denatured. Theoretical advances have enabled the extraction of complete energy landscape profiles from SMFS data. Here, SMFS experiments performed using laser optical tweezers are analyzed to yield the first ever full landscape profile for an RNA pseudoknot. Further, a promising novel landscape reconstruction technique is validated for the first time using experimental data from a DNA hairpin.

  14. Living is information processing: from molecules to global systems.

    PubMed

    Farnsworth, Keith D; Nelson, John; Gershenson, Carlos

    2013-06-01

    We extend the concept that life is an informational phenomenon, at every level of organisation, from molecules to the global ecological system. According to this thesis: (a) living is information processing, in which memory is maintained by both molecular states and ecological states as well as the more obvious nucleic acid coding; (b) this information processing has one overall function-to perpetuate itself; and (c) the processing method is filtration (cognition) of, and synthesis of, information at lower levels to appear at higher levels in complex systems (emergence). We show how information patterns, are united by the creation of mutual context, generating persistent consequences, to result in 'functional information'. This constructive process forms arbitrarily large complexes of information, the combined effects of which include the functions of life. Molecules and simple organisms have already been measured in terms of functional information content; we show how quantification may be extended to each level of organisation up to the ecological. In terms of a computer analogy, life is both the data and the program and its biochemical structure is the way the information is embodied. This idea supports the seamless integration of life at all scales with the physical universe. The innovation reported here is essentially to integrate these ideas, basing information on the 'general definition' of information, rather than simply the statistics of information, thereby explaining how functional information operates throughout life. PMID:23456459

  15. 75 FR 79929 - Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-12-20

    ... Commission ###Semiannual Regulatory Agenda### ] FEDERAL TRADE COMMISSION (FTC) FEDERAL TRADE COMMISSION 16 CFR Ch. I Semiannual Regulatory Agenda AGENCY: Federal Trade Commission. ACTION: Semiannual regulatory... 22(d)(1) of the Federal Trade Commission Act, 15 U.S.C. 57b-3(d)(1), and the Regulatory......

  16. HTGR-process steam/cogeneration and HTGR-steam cycle program. Semiannual report, October 1, 1979-March 31, 1980

    SciTech Connect

    Not Available

    1980-09-01

    Progress in the design of an 1170-MW(t) High-Temperature Gas-Cooled Reactor (HTGR) Nuclear Steam Supply (NSS) is described. This NSS can integrate favorably into present petrochemical and primary metal process industries, heavy oil recovery operations, and future shale oil recovery and synfuel processes. The economics appear especially attractive in comparison with alternative coal-fired steam generation. Cost estimates for central station power-generating 2240- and 3360-MW(t) HTGR-Steam Cycle (HTGR-SC) plants are updated. The 2240-MW(t) HTGR-SC is treated to a probabilistic risk evaluation. Compared with the earlier 3000-MW(t) design, the results predict a slightly increased risk of core heatup, owing to the result of eliminating the capability of the boiler feed pump to operate at atmospheric backpressure. The differences in risk, however, are within the calculational uncertainties. Preliminary results of the ranking of safety enhancement features for the 1170-MW(t) HTGR indicate that the following modifications offer the most promise: (1) capability for main loop rundown, (2) natural circulation core auxiliary cooling, and (3) PCRV blowdown capability through the helium purification system to minimize activity release during some core heatups.

  17. Single molecule study of a processivity clamp sliding on DNA

    SciTech Connect

    Laurence, T A; Kwon, Y; Johnson, A; Hollars, C; O?Donnell, M; Camarero, J A; Barsky, D

    2007-07-05

    Using solution based single molecule spectroscopy, we study the motion of the polIII {beta}-subunit DNA sliding clamp ('{beta}-clamp') on DNA. Present in all cellular (and some viral) forms of life, DNA sliding clamps attach to polymerases and allow rapid, processive replication of DNA. In the absence of other proteins, the DNA sliding clamps are thought to 'freely slide' along the DNA; however, the abundance of positively charged residues along the inner surface may create favorable electrostatic contact with the highly negatively charged DNA. We have performed single-molecule measurements on a fluorescently labeled {beta}-clamp loaded onto freely diffusing plasmids annealed with fluorescently labeled primers of up to 90 bases. We find that the diffusion constant for 1D diffusion of the {beta}-clamp on DNA satisfies D {le} 10{sup -14} cm{sup 2}/s, much slower than the frictionless limit of D = 10{sup -10} cm{sup 2}/s. We find that the {beta} clamp remains at the 3-foot end in the presence of E. coli single-stranded binding protein (SSB), which would allow for a sliding clamp to wait for binding of the DNA polymerase. Replacement of SSB with Human RP-A eliminates this interaction; free movement of sliding clamp and poor binding of clamp loader to the junction allows sliding clamp to accumulate on DNA. This result implies that the clamp not only acts as a tether, but also a placeholder.

  18. High performance photovoltaic applications using solution-processed small molecules.

    PubMed

    Chen, Yongsheng; Wan, Xiangjian; Long, Guankui

    2013-11-19

    Energy remains a critical issue for the survival and prosperity of humancivilization. Many experts believe that the eventual solution for sustainable energy is the use of direct solar energy as the main energy source. Among the options for renewable energy, photovoltaic technologies that harness solar energy offer a way to harness an unlimited resource and minimum environment impact in contrast with other alternatives such as water, nuclear, and wind energy. Currently, almost all commercial photovoltaic technologies use Si-based technology, which has a number of disadvantages including high cost, lack of flexibility, and the serious environmental impact of the Si industry. Other technologies, such as organic photovoltaic (OPV) cells, can overcome some of these issues. Today, polymer-based OPV (P-OPV) devices have achieved power conversion efficiencies (PCEs) that exceed 9%. Compared with P-OPV, small molecules based OPV (SM-OPV) offers further advantages, including a defined structure for more reproducible performance, higher mobility and open circuit voltage, and easier synthetic control that leads to more diversified structures. Therefore, while largely undeveloped, SM-OPV is an important emerging technology with performance comparable to P-OPV. In this Account, we summarize our recent results on solution-processed SM-OPV. We believe that solution processing is essential for taking full advantage of OPV technologies. Our work started with the synthesis of oligothiophene derivatives with an acceptor-donor-acceptor (A-D-A) structure. Both the backbone conjugation length and electron withdrawing terminal groups play an important role in the light absorption, energy levels and performance of the devices. Among those molecules, devices using a 7-thiophene-unit backbone and a 3-ethylrhodanine (RD) terminal unit produced a 6.1% PCE. With the optimized conjugation length and terminal unit, we borrowed from the results with P-OPV devices to optimize the backbone. Thus we

  19. High performance photovoltaic applications using solution-processed small molecules.

    PubMed

    Chen, Yongsheng; Wan, Xiangjian; Long, Guankui

    2013-11-19

    Energy remains a critical issue for the survival and prosperity of humancivilization. Many experts believe that the eventual solution for sustainable energy is the use of direct solar energy as the main energy source. Among the options for renewable energy, photovoltaic technologies that harness solar energy offer a way to harness an unlimited resource and minimum environment impact in contrast with other alternatives such as water, nuclear, and wind energy. Currently, almost all commercial photovoltaic technologies use Si-based technology, which has a number of disadvantages including high cost, lack of flexibility, and the serious environmental impact of the Si industry. Other technologies, such as organic photovoltaic (OPV) cells, can overcome some of these issues. Today, polymer-based OPV (P-OPV) devices have achieved power conversion efficiencies (PCEs) that exceed 9%. Compared with P-OPV, small molecules based OPV (SM-OPV) offers further advantages, including a defined structure for more reproducible performance, higher mobility and open circuit voltage, and easier synthetic control that leads to more diversified structures. Therefore, while largely undeveloped, SM-OPV is an important emerging technology with performance comparable to P-OPV. In this Account, we summarize our recent results on solution-processed SM-OPV. We believe that solution processing is essential for taking full advantage of OPV technologies. Our work started with the synthesis of oligothiophene derivatives with an acceptor-donor-acceptor (A-D-A) structure. Both the backbone conjugation length and electron withdrawing terminal groups play an important role in the light absorption, energy levels and performance of the devices. Among those molecules, devices using a 7-thiophene-unit backbone and a 3-ethylrhodanine (RD) terminal unit produced a 6.1% PCE. With the optimized conjugation length and terminal unit, we borrowed from the results with P-OPV devices to optimize the backbone. Thus we

  20. Single molecule image formation, reconstruction and processing: introduction.

    PubMed

    Ashok, Amit; Piestun, Rafael; Stallinga, Sjoerd

    2016-07-01

    The ability to image at the single molecule scale has revolutionized research in molecular biology. This feature issue presents a collection of articles that provides new insights into the fundamental limits of single molecule imaging and reports novel techniques for image formation and analysis. PMID:27409708

  1. Federal Trade Commission Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-26

    ... Part XX Federal Trade Commission Semiannual Regulatory Agenda ] FEDERAL TRADE COMMISSION (FTC) FEDERAL TRADE COMMISSION 16 CFR Ch. I Semiannual Regulatory Agenda AGENCY: Federal Trade Commission... published in accordance with section 22(d)(1) of the Federal Trade Commission Act, 15 U.S.C.......

  2. 76 FR 40050 - Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-07-07

    ... July 7, 2011 Part VII Department of Energy Semiannual Regulatory Agenda #0;#0;Federal Register / Vol. 76 , No. 130 / Thursday, July 7, 2011 / Unified Agenda#0;#0; ] DEPARTMENT OF ENERGY 10 CFR Chs. II, III, and X 48 CFR Ch. 9 Semiannual Regulatory Agenda AGENCY: Department of Energy. ACTION: Notice...

  3. 78 FR 1570 - Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-01-08

    ... January 8, 2013 Part VII Department of Energy Semiannual Regulatory Agenda #0;#0;Federal Register / Vol. 78 , No. 5 / Tuesday, January 8, 2013 / Unified Agenda#0;#0; ] DEPARTMENT OF ENERGY 10 CFR Chs. II, III, and X 48 CFR Ch. 9 Semiannual Regulatory Agenda AGENCY: Department of Energy. ACTION: Notice...

  4. Silicon technology compatible photonic molecules for compact optical signal processing

    SciTech Connect

    Barea, Luis A. M. Vallini, Felipe; Jarschel, Paulo F.; Frateschi, Newton C.

    2013-11-11

    Photonic molecules (PMs) based on multiple inner coupled microring resonators allow to surpass the fundamental constraint between the total quality factor (Q{sub T}), free spectral range (FSR), and resonator size. In this work, we use a PM that presents doublets and triplets resonance splitting, all with high Q{sub T}. We demonstrate the use of the doublet splitting for 34.2 GHz signal extraction by filtering the sidebands of a modulated optical signal. We also demonstrate that very compact optical modulators operating 2.75 times beyond its resonator linewidth limit may be obtained using the PM triplet splitting, with separation of ∼55 GHz.

  5. Chemisorbed-molecule potential energy surfaces and DIET processes

    NASA Astrophysics Data System (ADS)

    Jennison, D. R.; Stechel, E. B.; Burns, A. R.; Li, Y. S.

    1995-06-01

    We report the use of the local-density approximation, with and without gradient corrections, for the calculation of ground-state potential energy surfaces (PESs) for chemisorbed molecules. We focus on chemisorbed NO and ammonia on Pd(1 1 1) and compare our results with the latest experimental information. We then turn to two aspects of excited-state PESs. First, we compare first-principles calculations of the forces on an ammonia ion as a function of distance from the surface. We find that the image-charge model fails significantly at distances which are the most relevant for dynamics, closer than ˜3 Å, and discuss reasons for the failure. We then summarize a purely electronic adiabatic model of the moleuule-surface bond and use empirical parameters to estimate hot carrier-produced excited states of chemisorbed NO. We find multiple PESs and a novel interpretation of the π ∗ resonance, seen in inverse photoemission.

  6. Glycolipid antigen processing for presentation by CD1d molecules.

    PubMed

    Prigozy, T I; Naidenko, O; Qasba, P; Elewaut, D; Brossay, L; Khurana, A; Natori, T; Koezuka, Y; Kulkarni, A; Kronenberg, M

    2001-01-26

    The requirement for processing glycolipid antigens in T cell recognition was examined with mouse CD1d-mediated responses to glycosphingolipids (GSLs). Although some disaccharide GSL antigens can be recognized without processing, the responses to three other antigens, including the disaccharide GSL Gal(alpha1-->2)GalCer (Gal, galactose; GalCer, galactosylceramide), required removal of the terminal sugars to permit interaction with the T cell receptor. A lysosomal enzyme, alpha-galactosidase A, was responsible for the processing of Gal(alpha1-->2)GalCer to generate the antigenic monosaccharide epitope. These data demonstrate a carbohydrate antigen processing system analogous to that used for peptides and an ability of T cells to recognize processed fragments of complex glycolipids.

  7. Small Business Administration Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-26

    ... businesses. Timetable: Action Date FR Cite NPRM 08/00/10 Regulatory Flexibility Analysis Required: Yes Agency... Manufacturing Assistance Act of 2004 (Reauthorization Act) to regulate Small Business Lending Companies (SBLCs... Part XVI Small Business Administration Semiannual Regulatory Agenda ] SMALL...

  8. The artificial control of enhanced optical processes in fluorescent molecules on high-emittance metasurfaces

    NASA Astrophysics Data System (ADS)

    Iwanaga, Masanobu; Choi, Bongseok; Miyazaki, Hideki T.; Sugimoto, Yoshimasa

    2016-05-01

    Plasmon-enhanced optical processes in molecules have been extensively but individually explored for Raman scattering, fluorescence, and infrared light absorption. In contrast to recent progress in the interfacial control of hot electrons in plasmon-semiconductor hybrid systems, plasmon-molecule hybrid systems have remained to be a conventional scheme, mainly assuming electric-field enhancement. This was because it was difficult to control the plasmon-molecule interface in a well-controlled manner. We here experimentally substantiate an obvious change in artificially enhanced optical processes of fluorescence/Raman scattering in fluorescent molecules on high-emittance plasmo-photonic metasurfaces with/without a self-assembled monolayer of sub-nm thickness. These results indicate that the enhanced optical processes were successfully selected under artificial configurations without any additional chemical treatment that modifies the molecules themselves. Although Raman-scattering efficiency is generally weak in high-fluorescence-yield molecules, it was found that Raman scattering becomes prominent around the molecular fingerprint range on the metasurfaces, being enhanced by more than 2000 fold at the maximum for reference signals. In addition, the highly and uniformly enhancing metasurfaces are able to serve as two-way functional, reproducible, and wavelength-tunable platforms to detect molecules at very low densities, being distinct from other platforms reported so far. The change in the enhanced signals suggests that energy diagrams in fluorescent molecules are changed in the configuration that includes the metal-molecule interface, meaning that plasmon-molecule hybrid systems are rich in the phenomena beyond the conventional scheme.Plasmon-enhanced optical processes in molecules have been extensively but individually explored for Raman scattering, fluorescence, and infrared light absorption. In contrast to recent progress in the interfacial control of hot electrons

  9. The artificial control of enhanced optical processes in fluorescent molecules on high-emittance metasurfaces.

    PubMed

    Iwanaga, Masanobu; Choi, Bongseok; Miyazaki, Hideki T; Sugimoto, Yoshimasa

    2016-06-01

    Plasmon-enhanced optical processes in molecules have been extensively but individually explored for Raman scattering, fluorescence, and infrared light absorption. In contrast to recent progress in the interfacial control of hot electrons in plasmon-semiconductor hybrid systems, plasmon-molecule hybrid systems have remained to be a conventional scheme, mainly assuming electric-field enhancement. This was because it was difficult to control the plasmon-molecule interface in a well-controlled manner. We here experimentally substantiate an obvious change in artificially enhanced optical processes of fluorescence/Raman scattering in fluorescent molecules on high-emittance plasmo-photonic metasurfaces with/without a self-assembled monolayer of sub-nm thickness. These results indicate that the enhanced optical processes were successfully selected under artificial configurations without any additional chemical treatment that modifies the molecules themselves. Although Raman-scattering efficiency is generally weak in high-fluorescence-yield molecules, it was found that Raman scattering becomes prominent around the molecular fingerprint range on the metasurfaces, being enhanced by more than 2000 fold at the maximum for reference signals. In addition, the highly and uniformly enhancing metasurfaces are able to serve as two-way functional, reproducible, and wavelength-tunable platforms to detect molecules at very low densities, being distinct from other platforms reported so far. The change in the enhanced signals suggests that energy diagrams in fluorescent molecules are changed in the configuration that includes the metal-molecule interface, meaning that plasmon-molecule hybrid systems are rich in the phenomena beyond the conventional scheme. PMID:27227964

  10. Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures

    PubMed Central

    Knorr, Johannes; Sokkar, Pandian; Schott, Sebastian; Costa, Paolo; Thiel, Walter; Sander, Wolfram; Sanchez-Garcia, Elsa; Nuernberger, Patrick

    2016-01-01

    Photochemical reactions in solution often proceed via competing reaction pathways comprising intermediates that capture a solvent molecule. A disclosure of the underlying reaction mechanisms is challenging due to the rapid nature of these processes and the intricate identification of how many solvent molecules are involved. Here combining broadband femtosecond transient absorption and quantum mechanics/molecular mechanics simulations, we show for one of the most reactive species, diphenylcarbene, that the decision-maker is not the nearest solvent molecule but its neighbour. The hydrogen bonding dynamics determine which reaction channels are accessible in binary solvent mixtures at room temperature. In-depth analysis of the amount of nascent intermediates corroborates the importance of a hydrogen-bonded complex with a protic solvent molecule, in striking analogy to complexes found at cryogenic temperatures. Our results show that adjacent solvent molecules take the role of key abettors rather than bystanders for the fate of the reactive intermediate. PMID:27708264

  11. Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures

    NASA Astrophysics Data System (ADS)

    Knorr, Johannes; Sokkar, Pandian; Schott, Sebastian; Costa, Paolo; Thiel, Walter; Sander, Wolfram; Sanchez-Garcia, Elsa; Nuernberger, Patrick

    2016-10-01

    Photochemical reactions in solution often proceed via competing reaction pathways comprising intermediates that capture a solvent molecule. A disclosure of the underlying reaction mechanisms is challenging due to the rapid nature of these processes and the intricate identification of how many solvent molecules are involved. Here combining broadband femtosecond transient absorption and quantum mechanics/molecular mechanics simulations, we show for one of the most reactive species, diphenylcarbene, that the decision-maker is not the nearest solvent molecule but its neighbour. The hydrogen bonding dynamics determine which reaction channels are accessible in binary solvent mixtures at room temperature. In-depth analysis of the amount of nascent intermediates corroborates the importance of a hydrogen-bonded complex with a protic solvent molecule, in striking analogy to complexes found at cryogenic temperatures. Our results show that adjacent solvent molecules take the role of key abettors rather than bystanders for the fate of the reactive intermediate.

  12. Synthesis of many different types of organic small molecules using one automated process.

    PubMed

    Li, Junqi; Ballmer, Steven G; Gillis, Eric P; Fujii, Seiko; Schmidt, Michael J; Palazzolo, Andrea M E; Lehmann, Jonathan W; Morehouse, Greg F; Burke, Martin D

    2015-03-13

    Small-molecule synthesis usually relies on procedures that are highly customized for each target. A broadly applicable automated process could greatly increase the accessibility of this class of compounds to enable investigations of their practical potential. Here we report the synthesis of 14 distinct classes of small molecules using the same fully automated process. This was achieved by strategically expanding the scope of a building block-based synthesis platform to include even C(sp3)-rich polycyclic natural product frameworks and discovering a catch-and-release chromatographic purification protocol applicable to all of the corresponding intermediates. With thousands of compatible building blocks already commercially available, many small molecules are now accessible with this platform. More broadly, these findings illuminate an actionable roadmap to a more general and automated approach for small-molecule synthesis. PMID:25766227

  13. Synthesis of many different types of organic small molecules using one automated process.

    PubMed

    Li, Junqi; Ballmer, Steven G; Gillis, Eric P; Fujii, Seiko; Schmidt, Michael J; Palazzolo, Andrea M E; Lehmann, Jonathan W; Morehouse, Greg F; Burke, Martin D

    2015-03-13

    Small-molecule synthesis usually relies on procedures that are highly customized for each target. A broadly applicable automated process could greatly increase the accessibility of this class of compounds to enable investigations of their practical potential. Here we report the synthesis of 14 distinct classes of small molecules using the same fully automated process. This was achieved by strategically expanding the scope of a building block-based synthesis platform to include even C(sp3)-rich polycyclic natural product frameworks and discovering a catch-and-release chromatographic purification protocol applicable to all of the corresponding intermediates. With thousands of compatible building blocks already commercially available, many small molecules are now accessible with this platform. More broadly, these findings illuminate an actionable roadmap to a more general and automated approach for small-molecule synthesis.

  14. Synthesis of many different types of organic small molecules using one automated process

    PubMed Central

    Li, Junqi; Ballmer, Steven G.; Gillis, Eric P.; Fujii, Seiko; Schmidt, Michael J.; Palazzolo, Andrea M. E.; Lehmann, Jonathan W.; Morehouse, Greg F.; Burke, Martin D.

    2015-01-01

    Small molecule synthesis usually relies on procedures highly customized for each target. A broadly applicable automated process could greatly increase the accessibility of this class of compounds to enable investigations of their practical potential. Here we report the synthesis of 14 distinct classes of small molecules using the same fully automated process. This was achieved by strategically expanding the scope of a building block-based synthesis platform to include even Csp3-rich polycyclic natural product frameworks and discovering a catch-and-release chromatographic purification protocol applicable to all of the corresponding intermediates. With thousands of compatible building blocks already commercially available, many small molecules are now accessible with this platform. More broadly, these findings illuminate an actionable roadmap to a more general and automated approach for small molecule synthesis. PMID:25766227

  15. A-D-A small molecules for solution-processed organic photovoltaic cells.

    PubMed

    Ni, Wang; Wan, Xiangjian; Li, Miaomiao; Wang, Yunchuang; Chen, Yongsheng

    2015-03-25

    A-D-A small molecules have drawn more and more attention in solution-processed organic solar cells due to the advantages of a diversity of structures, easy control of energy levels, etc. Recently, a power conversion efficiency of nearly 10% has been achieved through careful material design and device optimization. This feature article reviews recent representative progress in the design and application of A-D-A small molecules in organic photovoltaic cells.

  16. Solution processable organic polymers and small molecules for bulk-heterojunction solar cells: A review

    SciTech Connect

    Sharma, G. D.

    2011-10-20

    Solution processed bulk heterojunction (BHJ) organic solar cells (OSCs) have gained wide interest in past few years and are established as one of the leading next generation photovoltaic technologies for low cost power production. Power conversion efficiencies up to 6% and 6.5% have been reported in the literature for single layer and tandem solar cells, respectively using conjugated polymers. A recent record efficiency about 8.13% with active area of 1.13 cm{sup 2} has been reported. However Solution processable small molecules have been widely applied for photovoltaic (PV) devices in recent years because they show strong absorption properties, and they can be easily purified and deposited onto flexible substrates at low cost. Introducing different donor and acceptor groups to construct donor--acceptor (D--A) structure small molecules has proved to be an efficient way to improve the properties of organic solar cells (OSCs). The power conversion efficiency about 4.4 % has been reported for OSCs based on the small molecules. This review deals with the recent progress of solution processable D--A structure small molecules and discusses the key factors affecting the properties of OSCs based on D--A structure small molecules: sunlight absorption, charge transport and the energy level of the molecules.

  17. Prospects for the formation of ultracold polar ground state KCs molecules via an optical process

    NASA Astrophysics Data System (ADS)

    Borsalino, D.; Vexiau, R.; Aymar, M.; Luc-Koenig, E.; Dulieu, O.; Bouloufa-Maafa, N.

    2016-03-01

    Heteronuclear alkali-metal dimers represent the class of molecules of choice for creating samples of ultracold molecules exhibiting an intrinsic large permanent electric dipole moment. Among them, the KCs molecule, with a permanent dipole moment of 1.92 Debye still remains to be observed in ultracold conditions. Based on spectroscopic studies available in the literature completed by accurate quantum chemistry calculations, we propose several optical coherent schemes to create ultracold bosonic and fermionic KCs molecules in their absolute rovibrational ground level, starting from a weakly bound level of their electronic ground state manifold. The processes rely on the existence of convenient electronically excited states allowing an efficient stimulated Raman adiabatic transfer of the level population.

  18. Low-rank coal research semiannual report, January 1992--June 1992

    SciTech Connect

    Not Available

    1992-12-31

    This semiannual report is a compilation of seventeen reports on ongoing coal research at the University of North Dakota. The following research areas are covered: control technology and coal preparation; advanced research and technology development; combustion; liquefaction and gasification. Individual papers have been processed separately for inclusion in the Energy Science and Technology Database.

  19. Processes with neutral hydrogen and deuterium molecules relevant to edge plasma in tokamaks

    NASA Astrophysics Data System (ADS)

    Cadez, I.; Markelj, S.; Rupnik, Z.; Pelicon, P.

    2008-07-01

    Detailed understanding and characterization of plasma-wall interaction and edge plasma in present tokamaks and future fusion reactors is becoming more and more important due to the ITER project. Involved processes determine the physical and chemical sputtering of the wall material, fuel retention in exposed material, edge plasma properties, disruption phenomena etc. Neutral hydrogen atoms and molecules are present in the edge plasma. They are continuously generated by ion recombination on the wall of the fusion reactor and on the other plasma facing components and subsequently reemitted in the plasma. Neutral molecules are especially important for plasma detachment in tokamak divertors. The interaction of excited neutral molecules with the walls and their importance for the edge plasma is still not well understood since there are not many experimental studies of relevant processes. Moreover, spectroscopic results from tokamak edge plasma are dominated by processes involving ions and electrons, so that direct evidence of the influence of neutrals is difficult to extract. Direct correlation of the observed phenomena to the processes with neutrals is mainly possible by numerical simulations. We have constructed a set-up for vibrational spectroscopy of hydrogen molecules (H_2 and D_2) that is based on the properties of the dissociative electron attachment in hydrogen in order to facilitate dedicated experimental studies of relevant processes with hydrogen molecules. For the same purpose we also developed a technique for in-situ hydrogen depth profiling on the samples exposed to the controlled hydrogen atmosphere. This is done by Ion Beam Analytical (IBA) method ERAD (Elastic Recoil Detection Analysis), utilizing 4.2 MeV probing beam of ^7Li^2+ ions. A short description of experimental techniques and results on chemical erosion of graphite layers, production of vibrationally excited hydrogen molecules on tungsten and isotope exchange on tungsten are to be presented in

  20. Evaluation of high-efficiency gas-liquid contactors for natural gas processing. Second semiannual technical progress report, April 1, 1993--September 30, 1993

    SciTech Connect

    Not Available

    1993-12-01

    The objective of this proposed program is to evaluate the potential of rotating gas-liquid contactors for natural gas processing by expanding the currently available database. This expansion will focus on application of this technology to environments representative of those typically encountered in natural gas processing plants. Operational and reliability concerns will be addressed while generating pertinent engineering data relating to the mass-transfer process. Work to be performed this reporting period are: complete all negotiations and processing of agreements; complete assembly, modifications, shakedown, and conduct fluid dynamic studies using the plastic rotary contactor unit; confirmation of project test matrix; and locate, and transport an amine plant and dehydration plant. Accomplishment for this period are presented.

  1. Preface: Photon and fast Ion induced Processes in Atoms, MOlecules and Nanostructures (PIPAMON)

    NASA Astrophysics Data System (ADS)

    Kövér, László

    2016-02-01

    This Special Issue contains selected papers of contributions presented in the International Workshop on Photon and fast Ion induced Processes in Atoms, MOlecules and Nanostructures (PIPAMON), held between March 24 and 26, 2015 in Debrecen, Hungary. The venue, the Aquaticum Thermal and Wellness Hotel provided a pleasant "all-under-one-roof" environment for the event.

  2. A Simple Reduction Process for the Normal Vibrational Modes Occurring in Linear Molecules

    ERIC Educational Resources Information Center

    McInerny, William

    2005-01-01

    The students in molecular spectroscopy courses are often required to determine the permitted normal vibrations for linear molecules that belong to particular groups. The reducible group representations generated by the use of Cartesian coordinates can be reduced by the use of a simple algebraic process applied to the group representations. The…

  3. Ionization Properties of Molecules Commonly Used for Plasma Processing of Semi-Conductors

    NASA Technical Reports Server (NTRS)

    Srivastava, S. K.

    2000-01-01

    Two types of processes are involved in plasma processing of semi-conductors. They are: plasma etching or cleaning and plasma deposition of the semi-conducting materials. For plasma etching of semi-conductors mostly halogen containing gases are used as additives to gases such as O2 and N2. For plasma deposition gases such as C2H2, SiH4, Si2H6 have been tested in the past. For an optimal performance of a reactor it is important to model the plasma. In this modeling effort electron impact excitation and ionization cross sections play a central role. For ionization balance calculations values of ionization cross sections are needed. Ion molecule reactions determine the ultimate composition of the plasma. Recently it has been discovered that the by products of many of these plasmas are per fluro hydrocarbons (PFCs) which are highly infrared absorbing species and have long life times in the atmosphere. They cause global warming. A lot of research is being pursued at the present time to find alternative molecules which do not produce global warming gases as the and product of the plasma processing reactor. There is also interest in the ionization and dissociative ionization properties of these molecules from the point view of the plasma abatement of the pollutant gases at the exhaust of the semi-conductor processing reactors. At the conference ionization and dissociative ionization properties of some of these molecules will be presented.

  4. Solution-processed small-molecule solar cells with 6.7% efficiency

    SciTech Connect

    Sun, Yanming; Welch, Gregory C.; Leong, Wei Lin; Takacs, Christopher J.; Bazan, Guillermo C.; Heeger, Alan J.

    2011-11-06

    Organic photovoltaic devices that can be fabricated by simple processing techniques are under intense investigation in academic and industrial laboratories because of their potential to enable mass production of flexible and cost-effective devices. Most of the attention has been focused on solution-processed polymer bulk-heterojunction (BHJ) solar cells. A combination of polymer design, morphology control, structural insight and device engineering has led to power conversion efficiencies (PCEs) reaching the 6–8% range for conjugated polymer/fullerene blends. Solution-processed small-molecule BHJ (SM BHJ) solar cells have received less attention, and their efficiencies have remained below those of their polymeric counterparts. Here, we report efficient solution-processed SM BHJ solar cells based on a new molecular donor, DTS(PTTh₂)₂. A record PCE of 6.7% under AM 1.5 G irradiation (100 mW cm⁻²) is achieved for small-molecule BHJ devices from DTS(PTTh₂)₂:PC₇₀BM (donor to acceptor ratio of 7:3). This high efficiency was obtained by using remarkably small percentages of solvent additive (0.25% v/v of 1,8-diiodooctane, DIO) during the film-forming process, which leads to reduced domain sizes in the BHJ layer. These results provide important progress for solution-processed organic photovoltaics and demonstrate that solar cells fabricated from small donor molecules can compete with their polymeric counterparts.

  5. Solution-processed small-molecule solar cells: breaking the 10% power conversion efficiency.

    PubMed

    Liu, Yongsheng; Chen, Chun-Chao; Hong, Ziruo; Gao, Jing; Yang, Yang Michael; Zhou, Huanping; Dou, Letian; Li, Gang; Yang, Yang

    2013-11-28

    A two-dimensional conjugated small molecule (SMPV1) was designed and synthesized for high performance solution-processed organic solar cells. This study explores the photovoltaic properties of this molecule as a donor, with a fullerene derivative as an acceptor, using solution processing in single junction and double junction tandem solar cells. The single junction solar cells based on SMPV1 exhibited a certified power conversion efficiency of 8.02% under AM 1.5 G irradiation (100 mW cm(-2)). A homo-tandem solar cell based on SMPV1 was constructed with a novel interlayer (or tunnel junction) consisting of bilayer conjugated polyelectrolyte, demonstrating an unprecedented PCE of 10.1%. These results strongly suggest solution-processed small molecular materials are excellent candidates for organic solar cells.

  6. Solution-processed small-molecule solar cells: breaking the 10% power conversion efficiency

    PubMed Central

    Liu, Yongsheng; Chen, Chun-Chao; Hong, Ziruo; Gao, Jing; (Michael) Yang, Yang; Zhou, Huanping; Dou, Letian; Li, Gang; Yang, Yang

    2013-01-01

    A two-dimensional conjugated small molecule (SMPV1) was designed and synthesized for high performance solution-processed organic solar cells. This study explores the photovoltaic properties of this molecule as a donor, with a fullerene derivative as an acceptor, using solution processing in single junction and double junction tandem solar cells. The single junction solar cells based on SMPV1 exhibited a certified power conversion efficiency of 8.02% under AM 1.5 G irradiation (100 mW cm−2). A homo-tandem solar cell based on SMPV1 was constructed with a novel interlayer (or tunnel junction) consisting of bilayer conjugated polyelectrolyte, demonstrating an unprecedented PCE of 10.1%. These results strongly suggest solution-processed small molecular materials are excellent candidates for organic solar cells. PMID:24285006

  7. Development of an ``intelligent grinding wheel`` for in-process monitoring of ceramic grinding. Semi-annual report {number_sign}1

    SciTech Connect

    Malkin, S.; Gao, R.; Guo, C.; Varghese, B.; Pathare, S.

    1997-03-27

    The overall objective of this project is to develop sensor-integrated ``intelligent`` diamond wheels for grinding of ceramics. Such wheels will be ``smart`` enough to monitor and supervise both the wheel preparation and grinding processes without the need to instrument the machine tool. Intelligent wheels will utilize reusable cores integrated with two types of sensors: acoustic emission (AE) and dynamic force transducers. Signals from the sensors will be transmitted from a rotating wheel to a receiver by telemetry. Wheels will be ``trained`` to recognize distinct characteristics associated with truing, dressing and grinding.

  8. 12 CFR 8.2 - Semiannual assessment.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... follows: If the bank's total assets (consolidated domestic and foreign subsidiaries) are: Over— But not... national bank falls into one of the asset-size brackets denoted by Columns A and B. A bank's semiannual..., which is computed on the assets of the bank up to the lower endpoint (Column A) of the bracket in...

  9. Department of Defense Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-26

    ... American Act. Timetable: Action Date FR Cite NPRM 06/00/10 Regulatory Flexibility Analysis Required: Yes... DoD oversight of contractor business systems. Timetable: Action Date FR Cite NPRM 01/15/10 75 FR 2457... Part V Department of Defense Semiannual Regulatory Agenda ] DEPARTMENT OF DEFENSE (DOD)...

  10. Environmental Protection Agency Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-26

    ...:// Not in FR www.epa.gov/lawsregs/search/regagenda.html Semiannual Regulatory Flexibility Agenda www....html issue ] Monthly Action Initiation List http://www.regulations.gov/fdmspublic/component/ Not in FR... Rulemaking Gateway www.epa.gov/rulemaking/ Not in FR B. What Are EPA's Regulatory Goals, and What...

  11. Department of Interior Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-26

    ...: Action Date FR Cite Final Action 04/00/10 Regulatory Flexibility Analysis Required: Yes Agency Contact... idle facilities. Timetable: Action Date FR Cite NPRM 12/00/10 NPRM Comment Period End 02/00/11... Part IX Department of the Interior Semiannual Regulatory Agenda ] DEPARTMENT OF THE INTERIOR...

  12. Department of Energy Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-26

    ... OF ENERGY Semiannual Regulatory Agenda 10 CFR Chs. II, III, and X 48 CFR Ch. 9 Regulatory Agenda... Review,'' 58 FR 51735, and the Regulatory Flexibility Act, 5 U.S.C. 601 et seq. SUPPLEMENTARY INFORMATION... and direct heating equipment. This is the second review for water heaters. Timetable: Action Date...

  13. 77 FR 8020 - Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-02-13

    ... time limitations for veteran-owned small businesses. Completed: Reason Date FR Cite Withdrawn 10/24/11... Agenda for the agency. SBA's last semiannual regulatory agenda was published on July 7, 2011, at 76 FR... Industries. 465 Small Business Size 3245-AG28 Standards: Real Estate, Rental and Leasing Industries....

  14. 76 FR 40136 - Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-07-07

    ... tolling of time limitations for veteran-owned small businesses. Timetable: Action Date FR Cite NPRM 08/00... FR 79864. The semiannual agenda of the SBA conforms to the Unified Agenda format developed by the... Services Industries. 309 Small Business Size 3245-AG28 Standards: Real Estate, Rental and...

  15. 78 FR 44331 - Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-23

    ... published on January 8, 2013, at 78 FR 1636. The Semiannual Agenda of the SBA conforms to the Unified Agenda... collection and use of individual SBDC client data. Timetable: Action Date FR Cite NPRM 10/00/13 Regulatory... Loan Program; Export Express Program Legal Authority: 15 U.S.C. 636(a)(31) and (35) Abstract: SBA...

  16. 78 FR 11735 - Semiannual Regulatory Agenda; Correction

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-02-19

    ... FURTHER INFORMATION CONTACT: Mariana A. Pardo, Director, Government Contracting and Business Development... From the Federal Register Online via the Government Publishing Office ] Vol. 78 Tuesday, No. 33... 8, 2013 (78 FR 1636). The regulatory agenda is a semiannual summary of all current and...

  17. Nuclear Regulatory Commission Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-12-20

    ... agenda on April 26, 2010 (75 FR 21960). For this edition of the NRC's regulatory agenda, the most... publication of the last NRC semiannual agenda on April 26, 2010 (75 FR 21960). Within each group, the rules... regulations to improve the control over the distribution of source material to exempt persons and to...

  18. Nuclear Regulatory Commission Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-26

    ... December 7, 2009 (74 FR 64572). ADDRESSES: Comments on any rule in the agenda may be sent to the Secretary... occurred on rules since publication of the last NRC semiannual agenda on December 7, 2009 (74 FR 64572... regulations to improve the control over the distribution of source material to exempt persons and to...

  19. 76 FR 40144 - Semiannual Regulatory Agenda

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-07-07

    ... Aeronautics and Space Administration (NASA). ACTION: Semiannual regulatory agenda. SUMMARY: This agenda... INFORMATION: DoD, GSA, and NASA, under their several statutory authorities, jointly issue and maintain the FAR..., Director, Office of Acquisition Policy and Senior Procurement Executive. DOD/GSA/NASA (FAR)--Proposed...

  20. Development of an ``intelligent grinding wheel`` for in-process monitoring of ceramic grinding. Semi-annual report {number_sign}4

    SciTech Connect

    Malkin, S.; Gao, R.; Guo, C.; Varghese, B.; Pathare, S.

    1998-09-30

    The overall objective of this project is to develop sensor-integrated ``intelligent`` diamond wheels for grinding of ceramics. Such wheels will be ``smart`` enough to monitor and supervise both the wheel preparation and grinding processes without the need to instrument the machine tool. Intelligent wheels will utilize re-useable cores integrated with sensors: to measure the acoustic emission (AE) and grinding force. Signals from the sensors will be transmitted from a rotating wheel to a receiver by telemetry. Wheels will be ``trained`` to recognize distinct characteristics associated with truing, dressing and grinding. This overall project is divided into six tasks as follows: (1) development of miniaturized sensors and data transmission system; (2) wheel design and sensor configuration; (3) calibration of the sensor integrated wheel; (4) training of the intelligent wheel; (5) grinding tests; and (6) prototype demonstration. The technical progress is summarized in this report according to the tasks. All activity during this period has been concerned with the first two interrelated tasks, which need to be completed before undertaking the remaining tasks.

  1. TIPS-DBC small molecule O-FETs fabricated by evaporation and solution processing

    NASA Astrophysics Data System (ADS)

    Gruszecki, Daniel; Singh, Birendra; Bown, Mark; Lewis, David

    2012-02-01

    The performance of organic field effect transistors using the small molecule, tri-isopropyl- silane-di-benzo chrysene (TIPS-DBC) is reported. The field effect mobility μFE is found to depend on the deposition conditions, which affect the morphology of the film. A mobility in the range of 1.5 × 10-6 to 2.4 × 10-4 cm2 V-1 s-1 is obtained from the evaporated films depending on the substrate treatment and deposition temperature, while films deposited by solution-processing techniques yield mobilities in the range of 0.7 × 10-3 to 1.5 × 10-3 cm2 V-1 s-1. The enhanced performance in polycrystalline solution-processed coatings and its relationship to crystallite size is an important parameter in the design of high-performance devices based on small molecules.

  2. Role of impurity molecules in radiation-initiated processes in solid carbohydrates

    SciTech Connect

    Kavetskii, V.G.; Yudin, I.V.

    1992-09-01

    Extension of the use of ionizing radiation for sterilization of medicinal preparations is stimulating the study of radiation-initiated processes in solid polyhydroxyl matrixes containing impurities of various organic substances. Such investigations make it possible to establish common characteristics of the effect of impurity molecules on the radiolysis of organic crystals. The materials of the investigation were lactose and rhamnose, precipitated by slow evaporation of the solvent from saturated aqueous solutions with different dihydroxyacetone contents. 4 refs., 1 fig.

  3. Testing Landscape Theory for Biomolecular Processes with Single Molecule Fluorescence Spectroscopy

    NASA Astrophysics Data System (ADS)

    Truex, Katherine; Chung, Hoi Sung; Louis, John M.; Eaton, William A.

    2015-07-01

    Although Kramers' theory for diffusive barrier crossing on a 1D free energy profile plays a central role in landscape theory for complex biomolecular processes, it has not yet been rigorously tested by experiment. Here we test this 1D diffusion scenario with single molecule fluorescence measurements of DNA hairpin folding. We find an upper bound of 2.5 μ s for the average transition path time, consistent with the predictions by theory with parameters determined from optical tweezer measurements.

  4. Formation and Destruction Processes of Interstellar Dust: From Organic Molecules to carbonaceous Grains

    NASA Technical Reports Server (NTRS)

    Salama, F.; Biennier, L.

    2004-01-01

    The study of the formation and destruction processes of cosmic dust is essential to understand and to quantify the budget of extraterrestrial organic molecules. interstellar dust presents a continuous size distribution from large molecules, radicals and ions to nanometer-sized particles to micron-sized grains. The lower end of the dust size distribution is thought to be responsible for the ubiquitous spectral features that are seen in emission in the IR (UIBs) and in absorption in the visible (DIBs). The higher end of the dust-size distribution is thought to be responsible for the continuum emission plateau that is seen in the IR and for the strong absorption seen in the interstellar UV extinction curve. All these spectral signatures are characteristic of cosmic organic materials that are ubiquitous and present in various forms from gas-phase molecules to solid-state grains. Although dust with all its components plays an important role in the evolution of interstellar chemistry and in the formation of organic molecules, little is known on the formation and destruction processes of dust. Recent space observations in the UV (HST) and in the IR (ISO) help place size constraints on the molecular component of carbonaceous IS dust and indicate that small (ie., subnanometer) PAHs cannot contribute significantly to the IS features in the UV and in the IR. Studies of large molecular and nano-sized IS dust analogs formed from PAH precursors have been performed in our laboratory under conditions that simulate diffuse ISM environments (the particles are cold -100 K vibrational energy, isolated in the gas phase and exposed to a high-energy discharge environment in a cold plasma). The species (molecules, molecular fragments, ions, nanoparticles, etc) formed in the pulsed discharge nozzle (PDN) plasma source are detected with a high-sensitivity cavity ring-down spectrometer (CRDS). We will present new experimental results that indicate that nanoparticles are generated in the

  5. Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrile

    SciTech Connect

    Cui, Jie; Krems, Roman V.; Li, Zhiying

    2015-10-21

    We consider a problem of extrapolating the collision properties of a large polyatomic molecule A–H to make predictions of the dynamical properties for another molecule related to A–H by the substitution of the H atom with a small molecular group X, without explicitly computing the potential energy surface for A–X. We assume that the effect of the −H →−X substitution is embodied in a multidimensional function with unknown parameters characterizing the change of the potential energy surface. We propose to apply the Gaussian Process model to determine the dependence of the dynamical observables on the unknown parameters. This can be used to produce an interval of the observable values which corresponds to physical variations of the potential parameters. We show that the Gaussian Process model combined with classical trajectory calculations can be used to obtain the dependence of the cross sections for collisions of C{sub 6}H{sub 5}CN with He on the unknown parameters describing the interaction of the He atom with the CN fragment of the molecule. The unknown parameters are then varied within physically reasonable ranges to produce a prediction uncertainty of the cross sections. The results are normalized to the cross sections for He — C{sub 6}H{sub 6} collisions obtained from quantum scattering calculations in order to provide a prediction interval of the thermally averaged cross sections for collisions of C{sub 6}H{sub 5}CN with He.

  6. Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells.

    PubMed

    Lee, Cheng-Kuang; Pao, Chun-Wei

    2016-08-17

    Solution-processed small-molecule organic solar cells are a promising renewable energy source because of their low production cost, mechanical flexibility, and light weight relative to their pure inorganic counterparts. In this work, we developed a coarse-grained (CG) Gay-Berne ellipsoid molecular simulation model based on atomistic trajectories from all-atom molecular dynamics simulations of smaller system sizes to systematically study the nanomorphology of the SMDPPEH/PCBM/solvent ternary blend during solution processing, including the blade-coating process by applying external shear to the solution. With the significantly reduced overall system degrees of freedom and computational acceleration from GPU, we were able to go well beyond the limitation of conventional all-atom molecular simulations with a system size on the order of hundreds of nanometers with mesoscale molecular detail. Our simulations indicate that, similar to polymer solar cells, the optimal blending ratio in small-molecule organic solar cells must provide the highest specific interfacial area for efficient exciton dissociation, while retaining balanced hole/electron transport pathway percolation. We also reveal that blade-coating processes have a significant impact on nanomorphology. For given donor/acceptor blending ratios, applying an external shear force can effectively promote donor/acceptor phase segregation and stacking in the SMDPPEH domains. The present study demonstrated the capability of an ellipsoid-based coarse-grained model for studying the nanomorphology evolution of small-molecule organic solar cells during solution processing/blade-coating and provided links between fabrication protocols and device nanomorphologies.

  7. Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells.

    PubMed

    Lee, Cheng-Kuang; Pao, Chun-Wei

    2016-08-17

    Solution-processed small-molecule organic solar cells are a promising renewable energy source because of their low production cost, mechanical flexibility, and light weight relative to their pure inorganic counterparts. In this work, we developed a coarse-grained (CG) Gay-Berne ellipsoid molecular simulation model based on atomistic trajectories from all-atom molecular dynamics simulations of smaller system sizes to systematically study the nanomorphology of the SMDPPEH/PCBM/solvent ternary blend during solution processing, including the blade-coating process by applying external shear to the solution. With the significantly reduced overall system degrees of freedom and computational acceleration from GPU, we were able to go well beyond the limitation of conventional all-atom molecular simulations with a system size on the order of hundreds of nanometers with mesoscale molecular detail. Our simulations indicate that, similar to polymer solar cells, the optimal blending ratio in small-molecule organic solar cells must provide the highest specific interfacial area for efficient exciton dissociation, while retaining balanced hole/electron transport pathway percolation. We also reveal that blade-coating processes have a significant impact on nanomorphology. For given donor/acceptor blending ratios, applying an external shear force can effectively promote donor/acceptor phase segregation and stacking in the SMDPPEH domains. The present study demonstrated the capability of an ellipsoid-based coarse-grained model for studying the nanomorphology evolution of small-molecule organic solar cells during solution processing/blade-coating and provided links between fabrication protocols and device nanomorphologies. PMID:27435212

  8. LOVO Electrons: The Special Electrons of Molecules in Positron Annihilation Process

    NASA Astrophysics Data System (ADS)

    Ma, Xiaoguang; Wang, Lizhi; Yang, Chuanlu

    2014-05-01

    The electrons in the lowest occupied valence orbital (LOVO) of molecules have been found to dominate the gamma-ray spectra in the positron-electron annihilation process. The mechanism of this phenomenon is revealed in the present work for the first time. Theoretical quantitative analyses are applied to all noble gas atoms and molecules CH4, O2, C6H6, and C6H14. More than 70% of LOVO electrons and less than 30% of highest occupied molecular orbital (HOMO) electrons distribute within the full width at half-maximum (FWHM) region of the momentum spectra averagely. This indicates that the LOVO electrons have at least 2 times of probabilities than the HOMO electrons within this area. The predicted positron annihilation spectra are then generally dominated by the innermost LOVO electrons instead of the outmost HOMO electrons under the plane-wave approximation.

  9. The effect of gold nanoparticles on exchange processes in collision complexes of triplet and singlet oxygen molecules with excited eosin molecules

    NASA Astrophysics Data System (ADS)

    Bryukhanov, V. V.; Minaev, B. M.; Tsibul'nikova, A. V.; Slezhkin, V. A.

    2015-07-01

    We have studied exchange processes in contact complexes of triplet eosin molecules with oxygen molecules in the triplet (3Σ{/g -}) and singlet (1Δ g ) states in thin polyvinylbutyral films in the presence of gold nanoparticles. Upon resonant excitation of surface plasmons in gold nanoparticles into the absorption band of eosin molecules-singlet oxygen sensitizers-we have obtained an increase in the intensity of the delayed fluorescence and an increase in the lifetime of the dye with simultaneous quenching of the luminescence of singlet oxygen. The kinetics of the delayed fluorescence of the dye as a result of singlet-triplet annihilation of triplet eosin molecules with singlet oxygen molecules has been investigated. To compare theoretical and experimental data, we have numerically simulated energy transfer processes. Rate constants of energy transfer and of singlet-triplet annihilation, as well as quenching constants of triplet states of the dye by molecular oxygen, have been calculated. Luminescence quantum yield 1Δ g of polyvinylbutyral has been estimated. We have analyzed quantum-chemically electronic mechanisms of singlet-triplet annihilation of oxygen and eosin.

  10. Morphological effects on the small-molecule-based solution-processed organic solar cells.

    PubMed

    Lee, Dong-Chan; Brownell, Lacie V; Yan, Liang; You, Wei

    2014-09-24

    We report a proof-of-concept study on solution-processed organic solar cells (OSCs) based on [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) and structurally compact donor molecules which have dithiophene-phenazine-dithiophene (TH-P) and dithiophene-quinoxaline-dithiophene (TH-Q) configurations with decyloxy and methyl side groups, respectively. These molecules formed one-dimensional fibers through self-assembly via weak nonbonding interactions such as π-π and van der Waals interactions even during a fast solvent removal process such as spin-casting. Photophysical and thermal properties of the new donor molecules were characterized with UV-vis absorption and fluorescence spectroscopy, differential scanning calorimetry, and thermogravimetric analysis. The electrochemical data determined experimentally were correlated well with theoretical evaluations. The fibers from the two donor molecules showed distinct morphological differences, allowing for in-depth investigations into their influence on the OSC performance. A continuous three-dimensional network of endless one-dimensional nanofibers, with a width of 300-400 nm, were formed from TH-P regardless of the presence of PC61BM, affording spontaneous nanoscale phase separation that facilitates a large donor/acceptor interfacial area. Bulk (BHJ) and planar heterojunctions (PHJ) from TH-P/PC61BM showed a power conversion efficiency (PCE) of 0.38% and 0.30%, respectively, under optimum device conditions. Post thermal annealing led to the increased domain size and a major decrease in Jsc. Meanwhile, shorter, more rigid needles with a large thickness variation were formed from TH-Q. A continuous network of TH-Q was obtained by spin-coating only in the presence of PC61BM, and the PCE of TH-Q/PC61BM BHJ was found to be 0.36%. However, the PHJ showed poor device performance due to TH-Q's inability to form a continuous film by spin-coating. The present study suggests a basic molecular architecture to drive one

  11. 41 CFR 105-69.600 - Semi-annual compilation.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 41 Public Contracts and Property Management 3 2010-07-01 2010-07-01 false Semi-annual compilation. 105-69.600 Section 105-69.600 Public Contracts and Property Management Federal Property Management... Administration 69-NEW RESTRICTIONS ON LOBBYING Agency Reports § 105-69.600 Semi-annual compilation. (a) The...

  12. 6 CFR 9.51 - Semi-annual compilation.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 6 Domestic Security 1 2012-01-01 2012-01-01 false Semi-annual compilation. 9.51 Section 9.51 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY RESTRICTIONS UPON LOBBYING Agency Reports § 9.51 Semi-annual compilation. (a) The head of each agency shall collect and compile...

  13. 38 CFR 45.600 - Semi-annual compilation.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 2 2010-07-01 2010-07-01 false Semi-annual compilation. 45.600 Section 45.600 Pensions, Bonuses, and Veterans' Relief DEPARTMENT OF VETERANS AFFAIRS (CONTINUED) NEW RESTRICTIONS ON LOBBYING Agency Reports § 45.600 Semi-annual compilation. (a) The head...

  14. 77 FR 25523 - Semi-Annual Workforce Management Conference

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-04-30

    ... Office of the Secretary Semi-Annual Workforce Management Conference AGENCY: U.S. Department of... of Transportation, Office of the Secretary, announces the second Semi-Annual Workforce Management... for addressing labor/management issues, and safety. Registration Space is limited. Registration...

  15. 32 CFR 28.600 - Semi-annual compilation.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 32 National Defense 1 2013-07-01 2013-07-01 false Semi-annual compilation. 28.600 Section 28.600... REGULATIONS NEW RESTRICTIONS ON LOBBYING Agency Reports § 28.600 Semi-annual compilation. (a) The head of each... compilations to the Secretary of the Senate and the Clerk of the House of Representatives. (h) Agencies...

  16. 6 CFR 9.51 - Semi-annual compilation.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 6 Domestic Security 1 2010-01-01 2010-01-01 false Semi-annual compilation. 9.51 Section 9.51 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY RESTRICTIONS UPON LOBBYING Agency Reports § 9.51 Semi-annual compilation. (a) The head of each agency shall collect and compile...

  17. Ergodic and nonergodic processes coexist in the plasma membrane as observed by single-molecule tracking

    PubMed Central

    Weigel, Aubrey V.; Simon, Blair; Tamkun, Michael M.; Krapf, Diego

    2011-01-01

    Diffusion in the plasma membrane of living cells is often found to display anomalous dynamics. However, the mechanism underlying this diffusion pattern remains highly controversial. Here, we study the physical mechanism underlying Kv2.1 potassium channel anomalous dynamics using single-molecule tracking. Our analysis includes both time series of individual trajectories and ensemble averages. We show that an ergodic and a nonergodic process coexist in the plasma membrane. The ergodic process resembles a fractal structure with its origin in macromolecular crowding in the cell membrane. The nonergodic process is found to be regulated by transient binding to the actin cytoskeleton and can be accurately modeled by a continuous-time random walk. When the cell is treated with drugs that inhibit actin polymerization, the diffusion pattern of Kv2.1 channels recovers ergodicity. However, the fractal structure that induces anomalous diffusion remains unaltered. These results have direct implications on the regulation of membrane receptor trafficking and signaling. PMID:21464280

  18. Characteristics of the Johari-Goldstein process in rigid asymmetric molecules.

    PubMed

    Fragiadakis, D; Roland, C M

    2013-10-01

    Molecular dynamics simulations were carried out on a Lennard-Jones binary mixture of rigid (fixed bond length) diatomic molecules. The translational and rotational correlation functions, and the corresponding susceptibilities, exhibit two relaxation processes: the slow structural relaxation (α dynamics) and a higher frequency secondary relaxation. The latter is a Johari-Goldstein (JG) process, by its definition of involving all parts of the molecule. It shows several properties characteristic of the JG relaxation: (1) merging with the α relaxation at high temperature; (2) a change in temperature dependence of its relaxation strength on vitrification; (3) a separation in frequency from the α peak that correlates with the breadth of the α dispersion; and (4) sensitivity to volume, pressure, and physical aging. These properties can be used to determine whether a secondary relaxation in a real material is an authentic JG process, rather than more trivial motion involving intramolecular degrees of freedom. The latter has no connection to the glass transition, whereas the JG relaxation is closely related to structural relaxation, and thus can provide new insights into the phenomenon. PMID:24229172

  19. U.S. Department of Education, Office of Inspector General Semiannual Report to Congress, April 1, 1997-September 30, 1997.

    ERIC Educational Resources Information Center

    Office of Inspector General (ED), Washington, DC.

    This semiannual report to Congress summarizes the activities of the Department of Education's Office of Inspector General (OIG) for the 6-month period ending September 30, 1997. The OIG gave Congressional testimony regarding the modernization of student-financial-assistance-information programs, the Loan Consolidation process, the Federal Direct…

  20. Understanding the morphology of solution processed fullerene-free small molecule bulk heterojunction blends.

    PubMed

    Namepetra, Andrew; Kitching, Elizabeth; Eftaiha, Ala'a F; Hill, Ian G; Welch, Gregory C

    2016-05-14

    Bulk-heterojunction (BHJ) molecular blends prepared from small molecules based on diketopyrrolopyrrole (DPP) and perylene-diimide (PDI) chromophores have been studied using optical absorption, cyclic voltammetry, photoluminescence quenching, X-ray diffraction, atomic force microscopy, and current-voltage measurements. The results provided useful insights into the use of DPP and PDI based molecules as donor-acceptor composites for organic photovoltaic (OPV) applications. Beside optoelectronic compatibility, the choice of active layer processing conditions is of key importance to improve the performance of BHJ solar cells. In this context, post-production treatments, viz. thermal and solvent vapour annealing, and the use of 1,8-diiodooctane as a solvent additive were employed to optimize the morphology of blend films. X-ray diffraction and atomic force microscopy indicated that the aforementioned processing strategies led to non-optimal composite morphologies with significantly large crystallites in comparison to exciton diffusion lengths. Although the open circuit voltage of the OPV devices was satisfactory (0.78 V), it was anticipated that the bulky domains hamper charge dissociation and transport, which resulted in low photovoltaic performance. PMID:27087259

  1. CASMI—The Small Molecule Identification Process from a Birmingham Perspective

    PubMed Central

    Allwood, J. William; Weber, Ralf J.M.; Zhou, Jiarui; He, Shan; Viant, Mark R.; Dunn, Warwick B.

    2013-01-01

    The Critical Assessment of Small Molecule Identification (CASMI) contest was developed to provide a systematic comparative evaluation of strategies applied for the annotation and identification of small molecules. The authors participated in eleven challenges in both category 1 (to deduce a molecular formula) and category 2 (to deduce a molecular structure) related to high resolution LC-MS data. For category 1 challenges, the PUTMEDID_LCMS workflows provided the correct molecular formula in nine challenges; the two incorrect submissions were related to a larger mass error in experimental data than expected or the absence of the correct molecular formula in a reference file applied in the PUTMEDID_LCMS workflows. For category 2 challenges, MetFrag was applied to construct in silico fragmentation data and compare with experimentally-derived MS/MS data. The submissions for three challenges were correct, and for eight challenges, the submissions were not correct; some submissions showed similarity to the correct structures, while others showed no similarity. The low number of correct submissions for category 2 was a result of applying the assumption that all chemicals were derived from biological samples and highlights the importance of knowing the origin of biological or chemical samples studied and the metabolites expected to be present to define the correct chemical space to search in annotation processes. PMID:24957998

  2. Modeling time-coincident ultrafast electron transfer and solvation processes at molecule-semiconductor interfaces

    SciTech Connect

    Li, Lesheng; Giokas, Paul G.; Moran, Andrew M. E-mail: ammoran@email.unc.edu; Kanai, Yosuke E-mail: ammoran@email.unc.edu

    2014-06-21

    Kinetic models based on Fermi's Golden Rule are commonly employed to understand photoinduced electron transfer dynamics at molecule-semiconductor interfaces. Implicit in such second-order perturbative descriptions is the assumption that nuclear relaxation of the photoexcited electron donor is fast compared to electron injection into the semiconductor. This approximation breaks down in systems where electron transfer transitions occur on 100-fs time scale. Here, we present a fourth-order perturbative model that captures the interplay between time-coincident electron transfer and nuclear relaxation processes initiated by light absorption. The model consists of a fairly small number of parameters, which can be derived from standard spectroscopic measurements (e.g., linear absorbance, fluorescence) and/or first-principles electronic structure calculations. Insights provided by the model are illustrated for a two-level donor molecule coupled to both (i) a single acceptor level and (ii) a density of states (DOS) calculated for TiO{sub 2} using a first-principles electronic structure theory. These numerical calculations show that second-order kinetic theories fail to capture basic physical effects when the DOS exhibits narrow maxima near the energy of the molecular excited state. Overall, we conclude that the present fourth-order rate formula constitutes a rigorous and intuitive framework for understanding photoinduced electron transfer dynamics that occur on the 100-fs time scale.

  3. Single Molecule Nanospectroscopy Visualizes Proton-Transfer Processes within a Zeolite Crystal

    PubMed Central

    2016-01-01

    Visualizing proton-transfer processes at the nanoscale is essential for understanding the reactivity of zeolite-based catalyst materials. In this work, the Brønsted-acid-catalyzed oligomerization of styrene derivatives was used for the first time as a single molecule probe reaction to study the reactivity of individual zeolite H-ZSM-5 crystals in different zeolite framework, reactant and solvent environments. This was accomplished via the formation of distinct dimeric and trimeric fluorescent carbocations, characterized by their different photostability, as detected by single molecule fluorescence microscopy. The oligomerization kinetics turned out to be very sensitive to the reaction conditions and the presence of the local structural defects in zeolite H-ZSM-5 crystals. The remarkably photostable trimeric carbocations were found to be formed predominantly near defect-rich crystalline regions. This spectroscopic marker offers clear prospects for nanoscale quality control of zeolite-based materials. Interestingly, replacing n-heptane with 1-butanol as a solvent led to a reactivity decrease of several orders and shorter survival times of fluorescent products due to the strong chemisorption of 1-butanol onto the Brønsted acid sites. A similar effect was achieved by changing the electrophilic character of the para-substituent of the styrene moiety. Based on the measured turnover rates we have established a quantitative, single turnover approach to evaluate substituent and solvent effects on the reactivity of individual zeolite H-ZSM-5 crystals. PMID:27709925

  4. Mechanical Properties of Solution-Processed Small-Molecule Semiconductor Films.

    PubMed

    Rodriquez, Daniel; Savagatrup, Suchol; Valle, Eduardo; Proctor, Christopher M; McDowell, Caitlin; Bazan, Guillermo C; Nguyen, Thuc-Quyen; Lipomi, Darren J

    2016-05-11

    Advantages of semiconducting small molecules-as opposed to semiconducting polymers-include synthetic simplicity, monodispersity, low cost, and ease of purification. One purported disadvantage of small-molecule films is reduced mechanical robustness. This paper measures the tensile modulus and crack-onset strain for pure films of the high-performance solution-processable small-molecule donors 7,7'-[4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene-2,6-diyl]bis[6-fluoro-4-(5'-hexyl-[2,2'-bithiophen]-5-yl)benzo[c][1,2,5]thiadiazole] (DTS(FBTTh2)2), 2,5-di(2-ethylhexyl)-3,6-bis(5″-n-hexyl-[2,2',5',2″]terthiophen-5-yl)-pyrrolo[3,4-c]pyrrole-1,4-dione (SMDPPEH), and 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-pentacene), the acceptor 5,5'-(2,1,3-benzothiadiazole-4,7-diyldi-2,1-ethenediyl)bis[2-hexyl-1H-isoindole-1,3(2H)-dione] (HPI-BT), blends of DTS(FBTTh2)2 and SMDPPEH with [6,6]-phenyl C71 butyric acid methyl ester (PC71BM) and with HPI-BT, and bulk heterojunction films processed with the additives 1,8-diiodooctane (DIO) and polystyrene (PS). The most deformable films of solution-processed organic semiconductors are found to exhibit tensile moduli and crack-onset strains comparable to those measured for conjugated polymers. For example, the tensile modulus of as-cast DTS(FBTTh2)2 is 0.68 GPa (i.e., comparable to poly(3-hexylthiophene) (P3HT), the common polymer), while it exhibits no cracks when stretched on an elastomeric substrate to strains of 14%. While this high degree of stretchability is lost upon the addition of PC71BM (4.2 GPa, 1.42%), it can be partially recovered using processing additives. Tensile modulus and crack-onset strain are highly correlated, which is typical of van der Waals solids. Increased surface roughness was correlated to increased modulus and brittleness within films of similar composition. Decreased stiffness for soluble molecular semiconductors can be rationalized by the presence of alkyl side chains, which decrease the

  5. Line printing solution-processable small molecules with uniform surface profile via ink-jet printer.

    PubMed

    Liu, Huimin; Xu, Wei; Tan, Wanyi; Zhu, Xuhui; Wang, Jian; Peng, Junbiao; Cao, Yong

    2016-03-01

    Line printing offers a feasible approach to remove the pixel well structure which is widely used to confine the ink-jet printed solution. In the study, a uniform line is printed by an ink-jet printer. To achieve a uniform surface profile of the printed line, 10vol% low-volatile solvent DMA (3,4-Dimethylanisole) is mixed with high-volatile solvent Pxy (p-xylene) as the solvent. After a solution-processable small molecule is dissolved, the surface tension of DMA solution becomes lower than that of Pxy solution, which creates an inward Marangoni flow during the solvent evaporation. The inward Marangoni flow balances out the outward capillary flow, thereby forming a flat film surface. The line width of the printed line depends on the contact angle of the solution on the hole injection layer.

  6. Epigenetic Mechanisms Regulate MHC and Antigen Processing Molecules in Human Embryonic and Induced Pluripotent Stem Cells

    PubMed Central

    Suárez-Álvarez, Beatriz; Rodriguez, Ramón M.; Calvanese, Vincenzo; Blanco-Gelaz, Miguel A.; Suhr, Steve T.; Ortega, Francisco; Otero, Jesus; Cibelli, Jose B.; Moore, Harry; Fraga, Mario F.; López-Larrea, Carlos

    2010-01-01

    Background Human embryonic stem cells (hESCs) are an attractive resource for new therapeutic approaches that involve tissue regeneration. hESCs have exhibited low immunogenicity due to low levels of Mayor Histocompatibility Complex (MHC) class-I and absence of MHC class-II expression. Nevertheless, the mechanisms regulating MHC expression in hESCs had not been explored. Methodology/Principal Findings We analyzed the expression levels of classical and non-classical MHC class-I, MHC class-II molecules, antigen-processing machinery (APM) components and NKG2D ligands (NKG2D-L) in hESCs, induced pluripotent stem cells (iPSCs) and NTera2 (NT2) teratocarcinoma cell line. Epigenetic mechanisms involved in the regulation of these genes were investigated by bisulfite sequencing and chromatin immunoprecipitation (ChIP) assays. We showed that low levels of MHC class-I molecules were associated with absent or reduced expression of the transporter associated with antigen processing 1 (TAP-1) and tapasin (TPN) components in hESCs and iPSCs, which are involved in the transport and load of peptides. Furthermore, lack of β2-microglobulin (β2m) light chain in these cells limited the expression of MHC class I trimeric molecule on the cell surface. NKG2D ligands (MICA, MICB) were observed in all pluripotent stem cells lines. Epigenetic analysis showed that H3K9me3 repressed the TPN gene in undifferentiated cells whilst HLA-B and β2m acquired the H3K4me3 modification during the differentiation to embryoid bodies (EBs). Absence of HLA-DR and HLA-G expression was regulated by DNA methylation. Conclusions/Significance Our data provide fundamental evidence for the epigenetic control of MHC in hESCs and iPSCs. Reduced MHC class I and class II expression in hESCs and iPSCs can limit their recognition by the immune response against these cells. The knowledge of these mechanisms will further allow the development of strategies to induce tolerance and improve stem cell allograft acceptance

  7. Kinetics of the processes, plasma parameters, and output characteristics of a UV emitter operating on XeI molecules and iodine molecules and atoms

    SciTech Connect

    Shuaibov, A. K.; Grabovaya, I. A.; Minya, A. I.; Homoki, Z. T.; Kalyuzhnaya, A. G.; Shchedrin, A. I.

    2011-03-15

    A kinetic model of the processes occurring in the plasma of a high-power low-pressure gas-discharge lamp is presented, and the output characteristics of the lamp are described. The lamp is excited by a longitudinal glow discharge and emits the I{sub 2}(D Prime -A Prime ) 342-nm and XeI(B-X) 253-nm bands and the 206.2-nm spectral line of atomic iodine. When the emitter operates in a sealed-off mode on the p(He): p(Xe): p(I{sub 2}) = 400: 120: (100-200) Pa mixture, the fractions of the UV radiation power of iodine atoms, exciplex molecules of xenon iodide, and iodine molecules comprise 55, 10, and 35%, respectively. At the optimal partial pressure, the maximum total radiation power of the lamp reaches 37 W, the energy efficiency being about 15%.

  8. A highly processive topoisomerase I: studies at the single-molecule level.

    PubMed

    Szafran, Marcin Jan; Strick, Terence; Strzałka, Agnieszka; Zakrzewska-Czerwińska, Jolanta; Jakimowicz, Dagmara

    2014-07-01

    Amongst enzymes which relieve torsional strain and maintain chromosome supercoiling, type IA topoisomerases share a strand-passage mechanism that involves transient nicking and re-joining of a single deoxyribonucleic acid (DNA) strand. In contrast to many bacterial species that possess two type IA topoisomerases (TopA and TopB), Actinobacteria possess only TopA, and unlike its homologues this topoisomerase has a unique C-terminal domain that lacks the Zn-finger motifs characteristic of type IA enzymes. To better understand how this unique C-terminal domain affects the enzyme's activity, we have examined DNA relaxation by actinobacterial TopA from Streptomyces coelicolor (ScTopA) using real-time single-molecule experiments. These studies reveal extremely high processivity of ScTopA not described previously for any other topoisomerase of type I. Moreover, we also demonstrate that enzyme processivity varies in a torque-dependent manner. Based on the analysis of the C-terminally truncated ScTopA mutants, we propose that high processivity of the enzyme is associated with the presence of a stretch of positively charged amino acids in its C-terminal region.

  9. D-A-D structured organic molecules with diketopyrrolopyrrole acceptor unit for solution-processed organic solar cells

    PubMed Central

    Zhang, Jing; He, Chang; Zhang, Zhi-Guo; Deng, Dan; Zhang, Maojie; Li, Yongfang

    2014-01-01

    Four solution-processable D-A-D structured organic molecules with diketopyrrolopyrrole (DPP) as acceptor unit and triphenylamine (TPA) or (4-hexyl)thieno [3,2-b]thiophene (HTT) as donor unit, DPP8-TPA, DPP8-TPA-OR, DPP6-HTT and DPP8-HTT, were designed and synthesized for the application as donor materials in solution-processed organic solar cells (OSCs). The molecules show broad absorption and relatively lower highest occupied molecular orbital energy levels. Photovoltaic properties of the molecules were investigated by fabricating the bulk-heterojunction OSCs with the molecules as donor and PC71BM as acceptor. Power conversion efficiency of the OSC based on DPP8-HTT reached 1.5% under the illumination of AM1.5, 100 mW cm−2. PMID:24615148

  10. Sequential and coherent, optical and x-ray two-photon processes in atoms and molecules

    NASA Astrophysics Data System (ADS)

    Mills, Jeffrey Dean

    1997-09-01

    Vibronic and rovibronic implementations of conventional semiclassical theories, employing a phenomenological lineshape and descriptive of the absorption of a single photon by isolated chemical particles, are used to account for the absolute magnitude of the highly structured, broadband optical absorption, emission, radiation transfer, and refractive index of high- temperature (T ≈ 2000K), rare-gas-buffered, and locally equilibrated atomic and diatomic metal vapors (Li, Na, Al, and Li/Al). The polarized, resonant, inelastic scattering of x-rays (hν /approx 2.5 keV) from the K-edges of unoriented, chlorine- and sulfur- containing molecular gases (CH3Cl, H2S, and Cl2) is also modeled by means of the fully quantum- mechanical, time-independent Kramers-Heisenberg formalism applied in electronic and vibronic resolution. This accounts for the energy, polarization, and direction dependence of the anisotropic signal, concretely treats the demise of core-excited states by Auger-electron emission within the Feshbach-Fano theory of resonance- continuum mixing, and is in general valid for resonant, nonresonant, inelastic, and 'distinguishable' elastic scattering. Unusual, coherent interference phenomena within and between vibronic and electronic channels and related novel, otherwise-forbidden nondipole features expected to arise in molecules with equivalent atomic centers and recently observed in the chlorine molecule are explored along with their implications for common conceptions of 'localized, equivalent core-hole excited states.' Transition coherence, especially as manifested within the quantum-mechanical treatment of the spectral lineshape, is shown to provide the key to unifying the present single-step interpretation of two-photon x-ray scattering with that involving a pair of successive absorption and emission transitions generally regarded as two independent single-photon processes of the type described in the first portion of the work.

  11. Solution-Processable Organic Molecule for High-Performance Organic Solar Cells with Low Acceptor Content.

    PubMed

    Wang, Kun; Guo, Bing; Xu, Zhuo; Guo, Xia; Zhang, Maojie; Li, Yongfang

    2015-11-11

    A new planar D2-A-D1-A-D2 structured organic molecule with bithienyl benzodithiophene (BDT) as central donor unit D1 and fluorine-substituted benzothiadiazole (BTF) as acceptor unit and alkyl-dithiophene as end group and donor unit D2, BDT-BTF, was designed and synthesized for the application as donor material in organic solar cells (OSCs). BDT-BTF shows a broad absorption in visible region, suitable highest occupied molecular orbital energy level of -5.20 eV, and high hole mobility of 1.07 × 10(-2) cm(2)/(V s), benefitted from its high coplanarity and strong crystallinity. The OSCs based on BDT-BTF as donor (D) and PC71BM as acceptor (A) at a D/A weight ratio of 3:1 without any extra treatment exhibit high photovoltaic performance with Voc of 0.85 V, Jsc of 10.48 mA/cm(2), FF of 0.66, and PCE of 5.88%. The morphological study by transmission electron microscopy reveals that the blend of BDT-BTF and PC71BM (3:1, w/w) possesses an appropriate interpenetrating D/A network for the exciton separation and charge carrier transport, which agrees well with the good device performance. The optimized D/A weight ratio of 3:1 is the lowest acceptor content in the active layer reported so far for the high-performance OSCs, and the organic molecules with the molecular structure like BDT-BTF could be promising high-performance donor materials in solution-processable OSCs.

  12. Electron-molecule chemistry and charging processes on organic ices and Titan's icy aerosol surrogates

    NASA Astrophysics Data System (ADS)

    Pirim, C.; Gann, R. D.; McLain, J. L.; Orlando, T. M.

    2015-09-01

    Electron-induced polymerization processes and charging events that can occur within Titan's atmosphere or on its surface were simulated using electron irradiation and dissociative electron attachment (DEA) studies of nitrogen-containing organic condensates. The DEA studies probe the desorption of H- from hydrogen cyanide (HCN), acetonitrile (CH3CN), and aminoacetonitrile (NH2CH2CN) ices, as well as from synthesized tholin materials condensed or deposited onto a graphite substrate maintained at low temperature (90-130 K). The peak cross sections for H- desorption during low-energy (3-15 eV) electron irradiation were measured and range from 3 × 10-21 to 2 × 10-18 cm2. Chemical and structural transformations of HCN ice upon 2 keV electron irradiation were investigated using X-ray photoelectron and Fourier-transform infrared spectroscopy techniques. The electron-beam processed materials displayed optical properties very similar to tholins produced by conventional discharge methods. Electron and negative ion trapping lead to 1011 charges cm-2 on a flat surface which, assuming a radius of 0.05 μm for Titan aerosols, is ∼628 charges/radius (in μm). The facile charge trapping indicates that electron interactions with nitriles and complex tholin-like molecules could affect the conductivity of Titan's atmosphere due to the formation of large negative ion complexes. These negatively charged complexes can also precipitate onto Titan's surface and possibly contribute to surface reactions and the formation of dunes.

  13. First Semiannual Report of the National Aeronautics and Space Administration

    NASA Technical Reports Server (NTRS)

    Glennan, T. Keith

    1959-01-01

    The First Semiannual Report of the National Aeronautics and Space Administration (NASA) is submitted to Congress pursuant to section 206 (a) of the National Aeronautics and Space Act of 1958 (Public Law 85-568) to provide for research into problems of flight within and outside the Earth's atmosphere, which states: The Administration shall submit to the President for transmittal to Congress, semiannually and at such other times as it deems desirable, a report on its activities and accomplishments.

  14. Enhanced vapor-phase processing in fluorinated Fe4 single-molecule magnets.

    PubMed

    Rigamonti, Luca; Piccioli, Marco; Malavolti, Luigi; Poggini, Lorenzo; Mannini, Matteo; Totti, Federico; Cortigiani, Brunetto; Magnani, Agnese; Sessoli, Roberta; Cornia, Andrea

    2013-05-20

    A new tetrairon(III) single-molecule magnet with enhanced volatility and processability was obtained by partial fluorination of the ancillary β-diketonato ligands. Fluorinated proligand Hpta = pivaloyltrifluoroacetone was used to assemble the bis(alkoxido)-bridged dimer [Fe2(OEt)2(pta)4] (1) in crystalline form, from which the new tetranuclear complex [Fe4(L)2(pta)6] (2) was synthesized in a one-pot reaction with H3L = 2-hydroxymethyl-2-phenylpropane-1,3-diol, NaOEt, and FeCl3 in a Et2O:EtOH solvent mixture. The structure of compound 2 was inferred from (1)H NMR, mass spectrometry, magnetic measurements, and DFT calculations. Direct current magnetic data are consistent with the expected metal-centered triangular topology for the iron(III) ions, with an antiferromagnetic coupling constant J = 16.20(6) cm(-1) between the central iron and the peripheral ones and consequent stabilization of an S = 5 spin ground state. Alternating current (ac) susceptibility measurements in 0 and 1 kOe static applied fields show the presence of a thermally activated process for magnetic relaxation, with τ0 = 2.3(1) 10(-7) s and U(eff)/kB = 9.9(1) K at zero static field and τ0 = 2.0(2) 10(-7) s and U(eff)/kB = 13.0(2) K at 1 kOe. At a pressure of 10(-7) mbar, compound 2 sublimates at (440 ± 5) K vs (500 ± 10) K for the nonfluorinated variant [Fe4(L)2(dpm)6] (Hdpm = dipivaloylmethane). According to XPS, ToF-SIMS, and ac susceptibility studies, the chemical composition, fragmentation pattern, and slow magnetic relaxation of the pristine material are retained in sublimated samples, suggesting that the molecular structure remains totally unaffected upon vapor-phase processing.

  15. Roll-to-Roll Solution-Processible Small-Molecule OLEDs

    SciTech Connect

    Liu, Jie Jerry

    2012-07-31

    The objective of this program is to develop key knowledge and make critical connections between technologies needed to enable low-cost manufacturing of OLED lighting products. In particular, the program was intended to demonstrate the feasibility of making high performance Small-Molecule OLEDs (SM-OLED) using a roll-to-roll (R2R) wet-coating technique by addressing the following technical risks (1) Whether the wet-coating technique can provide high performance OLEDs, (2) Whether SM-OLED can be made in a R2R manner, (3) What are the requirements for coating equipment, and (4) Whether R2R OLEDs can have the same performance as the lab controls. The program has been managed and executed according to the Program Management Plan (PMP) that was first developed at the beginning of the program and further revised accordingly as the program progressed. Significant progress and risk reductions have been accomplished by the end of the program. Specific achievements include: (1) Demonstrated that wet-coating can provide OLEDs with high LPW and long lifetime; (2) Demonstrated R2R OLEDs can be as efficient as batch controls (Figure 1) (3) Developed & validated basic designs for key equipment necessary for R2R SM-OLEDs; (4) Developed know-hows & specifications on materials & ink formulations critical to wetcoating; (5) Developed key R2R processes for each OLED layer (6) Identified key materials and components such as flexible barrier substrates necessary for R2R OLEDs.

  16. Tandem organic photovoltaics incorporating two solution-processed small molecule donor layers

    NASA Astrophysics Data System (ADS)

    Lassiter, B. E.; Zimmerman, J. D.; Forrest, S. R.

    2013-09-01

    We develop a partially solution-processed small molecule tandem organic photovoltaic cell using an organic/inorganic interlayer structure that provides efficient charge recombination while protecting underlying layers from degradation due to attack from solvents applied during the deposition of subsequent sub-cells. Each sub-cell consists of a functionalized squaraine (fSQ) blend donor that is cast from solution, followed by evaporation of other functional layers. The first fSQ layer is cast from chloroform, while the second is cast from a tetrahydrofuran, thereby minimizing dissolution of the relatively insoluble, underlying fullerene layer that acts to protect the first donor layer. Solvent vapor annealing increases the sub-cell performance while decreasing the damage caused by spin-coating of the second fSQ layer, both of which result from increased film crystallinity that reduces the rate of solvent penetration. The tandem cell has a power conversion efficiency of 6.2% ± 0.3% and an open circuit voltage nearly equal to the sum of the constituent sub-cells.

  17. Analysis of Dissociation—Recombination Processes for the CO2 Molecule with the Spin—Orbit Coupling Taken into Account

    NASA Astrophysics Data System (ADS)

    Ibraguimova, L. B.; Minaev, B. F.

    2016-03-01

    The dissociation CO2( X 1Σ) + M → CO( X 1Σ) + O(3P) + M and recombination CO( X 1Σ) + O(3P) + M → CO2( X 1Σ) + M processes are considered with the spin—orbit coupling taken into account in the ground and several excited states of the CO2 molecule. Because of the specific features of mutual position of potential energy surfaces of the CO2 molecule in the ground and several excited states and the large values of spin—orbit interaction matrix elements, which causes the quantum nonadiabatic transition of the molecule from one state to another, these processes become effectively spin-allowed and the rate constants for the nonadiabatic reactions have large values. The proposed dissociation and recombination mechanisms include reactions involving singlet—triplet crossings.

  18. 31 CFR Appendix B to Part 359 - Composite Semiannual Rate Period Table

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 31 Money and Finance:Treasury 2 2013-07-01 2013-07-01 false Composite Semiannual Rate Period Table... SAVINGS BONDS, SERIES I Pt. 359, App. B Appendix B to Part 359—Composite Semiannual Rate Period Table 1. What months make up the composite semiannual rate period? You may use the following table to find...

  19. 31 CFR Appendix B to Part 359 - Composite Semiannual Rate Period Table

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 31 Money and Finance: Treasury 2 2014-07-01 2014-07-01 false Composite Semiannual Rate Period... SAVINGS BONDS, SERIES I Pt. 359, App. B Appendix B to Part 359—Composite Semiannual Rate Period Table 1. What months make up the composite semiannual rate period? You may use the following table to find...

  20. 31 CFR Appendix B to Part 359 - Composite Semiannual Rate Period Table

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 31 Money and Finance:Treasury 2 2012-07-01 2012-07-01 false Composite Semiannual Rate Period Table... SAVINGS BONDS, SERIES I Pt. 359, App. B Appendix B to Part 359—Composite Semiannual Rate Period Table 1. What months make up the composite semiannual rate period? You may use the following table to find...

  1. 31 CFR Appendix B to Part 359 - Composite Semiannual Rate Period Table

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 31 Money and Finance: Treasury 2 2010-07-01 2010-07-01 false Composite Semiannual Rate Period... SAVINGS BONDS, SERIES I Pt. 359, App. B Appendix B to Part 359—Composite Semiannual Rate Period Table 1. What months make up the composite semiannual rate period? You may use the following table to find...

  2. 31 CFR Appendix B to Part 359 - Composite Semiannual Rate Period Table

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 31 Money and Finance:Treasury 2 2011-07-01 2011-07-01 false Composite Semiannual Rate Period Table... SAVINGS BONDS, SERIES I Pt. 359, App. B Appendix B to Part 359—Composite Semiannual Rate Period Table 1. What months make up the composite semiannual rate period? You may use the following table to find...

  3. 31 CFR 359.11 - What is the semiannual inflation rate?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 31 Money and Finance: Treasury 2 2010-07-01 2010-07-01 false What is the semiannual inflation rate... BONDS, SERIES I General Information § 359.11 What is the semiannual inflation rate? The index used to determine the semiannual inflation rate is the non-seasonally adjusted CPI-U (the Consumer Price Index...

  4. 31 CFR 359.11 - What is the semiannual inflation rate?

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 31 Money and Finance: Treasury 2 2014-07-01 2014-07-01 false What is the semiannual inflation rate... BONDS, SERIES I General Information § 359.11 What is the semiannual inflation rate? The index used to determine the semiannual inflation rate is the non-seasonally adjusted CPI-U (the Consumer Price Index...

  5. 31 CFR 359.11 - What is the semiannual inflation rate?

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 31 Money and Finance:Treasury 2 2011-07-01 2011-07-01 false What is the semiannual inflation rate... BONDS, SERIES I General Information § 359.11 What is the semiannual inflation rate? The index used to determine the semiannual inflation rate is the non-seasonally adjusted CPI-U (the Consumer Price Index...

  6. 31 CFR 359.11 - What is the semiannual inflation rate?

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 31 Money and Finance:Treasury 2 2012-07-01 2012-07-01 false What is the semiannual inflation rate... BONDS, SERIES I General Information § 359.11 What is the semiannual inflation rate? The index used to determine the semiannual inflation rate is the non-seasonally adjusted CPI-U (the Consumer Price Index...

  7. 31 CFR 359.11 - What is the semiannual inflation rate?

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 31 Money and Finance:Treasury 2 2013-07-01 2013-07-01 false What is the semiannual inflation rate... BONDS, SERIES I General Information § 359.11 What is the semiannual inflation rate? The index used to determine the semiannual inflation rate is the non-seasonally adjusted CPI-U (the Consumer Price Index...

  8. Ultrahigh-efficiency solution-processed simplified small-molecule organic light-emitting diodes using universal host materials

    PubMed Central

    Han, Tae-Hee; Choi, Mi-Ri; Jeon, Chan-Woo; Kim, Yun-Hi; Kwon, Soon-Ki; Lee, Tae-Woo

    2016-01-01

    Although solution processing of small-molecule organic light-emitting diodes (OLEDs) has been considered as a promising alternative to standard vacuum deposition requiring high material and processing cost, the devices have suffered from low luminous efficiency and difficulty of multilayer solution processing. Therefore, high efficiency should be achieved in simple-structured small-molecule OLEDs fabricated using a solution process. We report very efficient solution-processed simple-structured small-molecule OLEDs that use novel universal electron-transporting host materials based on tetraphenylsilane with pyridine moieties. These materials have wide band gaps, high triplet energy levels, and good solution processabilities; they provide balanced charge transport in a mixed-host emitting layer. Orange-red (~97.5 cd/A, ~35.5% photons per electron), green (~101.5 cd/A, ~29.0% photons per electron), and white (~74.2 cd/A, ~28.5% photons per electron) phosphorescent OLEDs exhibited the highest recorded electroluminescent efficiencies of solution-processed OLEDs reported to date. We also demonstrate a solution-processed flexible solid-state lighting device as a potential application of our devices.

  9. A single molecule magnet to single molecule magnet transformation via a solvothermal process: Fe4Dy2 → Fe6Dy3.

    PubMed

    Chen, Sihuai; Mereacre, Valeriu; Anson, Christopher E; Powell, Annie K

    2016-01-01

    Two series of heterometallic Fe(III)-Ln(III) compounds, [FeLn(μ3-OH)2(mdea)4(m-NO2C6H4COO)8]·3MeCN where Ln = Y (1) and Dy (2) and [FeLn(μ4-O)3(μ3-O)(mdea)5(m-NO2C6H4COO)9]·3MeCN where Ln = Y (3) and Dy (4), were synthesized. Compounds 1 and 2 were obtained under ambient conditions, whereas 3 and 4 were obtained via a solvothermal transformation process by heating 1 or 2 at 120 °C in MeCN. The magnetic properties of all four compounds have been measured and show that compounds 2 and 4 containing Dy(III) ions exhibit slow relaxation of magnetization characteristic of Single Molecule Magnetic (SMM) behaviour.

  10. Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes

    SciTech Connect

    Gun’ko, Vladimir M.; Nasiri, Rasoul; Sazhin, Sergei S.

    2015-01-21

    The evaporation/condensation coefficient (β) and the evaporation rate (γ) for n-dodecane vs. temperature, gas pressure, gas and liquid density, and solvation effects at a droplet surface are analysed using quantum chemical density functional theory calculations of several ensembles of conformers of n-dodecane molecules in the gas phase (hybrid functional ωB97X-D with the cc-pVTZ and cc-pVDZ basis sets) and in liquid phase (solvation method: SMD/ωB97X-D). It is shown that β depends more strongly on a number of neighbouring molecules interacting with an evaporating molecule at a droplet surface (this number is estimated through changes in the surface Gibbs free energy of solvation) than on pressure in the gas phase or conformerisation and cross-conformerisation of molecules in both phases. Thus, temperature and the surrounding effects at droplet surfaces are the dominant factors affecting the values of β for n-dodecane molecules. These values are shown to be similar (at reduced temperatures T/T{sub c} < 0.8) or slightly larger (at T/T{sub c} > 0.8) than the values of β calculated by the molecular dynamics force fields (MD FF) methods. This endorses the reliability of the previously developed classical approach to estimation of β by the MD FF methods, except at temperatures close to the critical temperature.

  11. Understanding the charge-transfer state and singlet exciton emission from solution-processed small-molecule organic solar cells.

    PubMed

    Ran, Niva A; Kuik, Martijn; Love, John A; Proctor, Christopher M; Nagao, Ikuhiro; Bazan, Guillermo C; Nguyen, Thuc-Quyen

    2014-11-19

    Electroluminescence (EL) from the charge-transfer state and singlet excitons is observed at low applied voltages from high-performing small-molecule bulk-heterojunction solar cells. Singlet emission from the blends emerges upon altering the processing conditions, such as thermal annealing and processing with a solvent additive, and correlates with improved photovoltaic performance. Low-temperature EL measurements are utilized to access the physics behind the singlet emission.

  12. Molecule-based kinetic Monte Carlo modeling of hydrotreating processes applied to Light Cycle Oil gas oils

    NASA Astrophysics Data System (ADS)

    Kolb, Max; Pereira de Oliveira, Luis; Verstraete, Jan

    2013-03-01

    A novel kinetic modeling strategy for refining processes for heavy petroleum fractions is proposed. The approach allows to overcome the notorious lack of molecular details in describing the petroleum fractions. The simulation of the reactions process consists of a two-step procedure. In the first step, a mixture of molecules representing the feedstock of the process is generated via two sucessive molecular reconstruction algorithms. The first algorithm, termed stochastic reconstruction, generates an equimolar set of molecules with the appropriate analytical properties via a Monte Carlo method. The second algorithm, called reconstruction by entropy maximization, adjusts the molar fractions of the generated molecules in order to further improve the properties of the mixture. In the second step, a kinetic Monte Carlo method is used to simulate the effect of the refining reactions on the previously generated set of molecules. The full two-step methodology has been applied to the hydrotreating of LCO gas oils and to the hydrocracking of vacuum residues from different origins (e.g. Athabasca).

  13. Environmental restoration/waste management-applied technology semiannual report, January--June 1992. Volume 1, No. 1

    SciTech Connect

    Adamson, M.; Kline-Simon, K.

    1992-12-31

    This is the first issue from the Lawrence Livermore National Laboratory of The Environmental Restoration/Waste Management-Applied Technology (ER/WM-AT) Semiannual Report, a continuation of the Advanced Processing Technology (APT) Semiannual Report. The name change reflects the consolidation of the APT Program with the Environmental Restoration and Waste Management Program to form the Environmental Restoration/Waste Management-Applied Technology (ER/WM-AT) Program. The Livermore site mirrors, on a small scale, many of the environmental and waste management problems of the DOE Complex. The six articles in this issue cover incineration- alternative technologies, process development for waste minimization, the proposed Mixed Waste Management Facility, dynamic underground stripping, electrical resistance tomography, and Raman spectroscopy for remote characterization of underground tanks.

  14. Toward quantum processing in molecules: a THz-bandwidth coherent memory for light.

    PubMed

    Bustard, Philip J; Lausten, Rune; England, Duncan G; Sussman, Benjamin J

    2013-08-23

    The unusual features of quantum mechanics are enabling the development of technologies not possible with classical physics. These devices utilize nonclassical phenomena in the states of atoms, ions, and solid-state media as the basis for many prototypes. Here we investigate molecular states as a distinct alternative. We demonstrate a memory for light based on storing photons in the vibrations of hydrogen molecules. The THz-bandwidth molecular memory is used to store 100-fs pulses for durations up to ~1 ns, enabling ~10(4) operational time bins. The results demonstrate the promise of molecules for constructing compact ultrafast quantum photonic technologies. PMID:24010439

  15. Toward quantum processing in molecules: a THz-bandwidth coherent memory for light.

    PubMed

    Bustard, Philip J; Lausten, Rune; England, Duncan G; Sussman, Benjamin J

    2013-08-23

    The unusual features of quantum mechanics are enabling the development of technologies not possible with classical physics. These devices utilize nonclassical phenomena in the states of atoms, ions, and solid-state media as the basis for many prototypes. Here we investigate molecular states as a distinct alternative. We demonstrate a memory for light based on storing photons in the vibrations of hydrogen molecules. The THz-bandwidth molecular memory is used to store 100-fs pulses for durations up to ~1 ns, enabling ~10(4) operational time bins. The results demonstrate the promise of molecules for constructing compact ultrafast quantum photonic technologies.

  16. All-optical signal processing at 10 GHz using a photonic crystal molecule

    SciTech Connect

    Combrié, Sylvain; Lehoucq, Gaëlle; Junay, Alexandra; De Rossi, Alfredo; Malaguti, Stefania; Bellanca, Gaetano; Trillo, Stefano; Ménager, Loic; Peter Reithmaier, Johann

    2013-11-04

    We report on 10 GHz operation of an all-optical gate based on an Indium Phosphide Photonic Crystal Molecule. Wavelength conversion and all-optical mixing of microwave signals are demonstrated using the 2 mW output of a mode locked diode laser. The spectral separation of the optical pump and signal is crucial in suppressing optical cross-talk.

  17. Vibrational relaxation in H/sub 2/ molecules by wall collisions: applications to negative ion source processes

    SciTech Connect

    Karo, A.M.; Hiskes, J.R.; Hardy, R.J.

    1984-10-01

    In the volume of a hydrogen discharge, H/sub 2/ molecules, excited to high vibrational levels (v'' > 6), are formed either by fast-electron collisions or from H/sub 2//sup +/ ions that are accelerated across the discharge-wall potential that undergo Auger neutralization prior to impact with the discharge chamber wall. We have used computer molecular dynamics to study the de-excitation and re-excitation of vibrationally-excited H/sub 2/ molecules undergoing repeated wall collisions. The initial translational energies range from thermal to 100 eV and the initial vibrational states range from v'' = 2 to v'' = 12. The average loss or gain of vibrational, rotational, translational, and total molecular energies and the survival rates of the molecules have been evaluated. At thermal energies vibrational de-excitation is the predominant process, and a consistent picture emerges of rapid energy redistribution into all the molecular degrees of freedom and a slower rate of loss of total molecular energy to the wall. At higher translational energies (1 to 100 eV) a substantial fraction of the molecules survive with large (v'' > 6) vibrational energy. This vibrational population provides a contribution to the total excited vibrational population comparable to that from the fast-electron collision process.

  18. Influence of the water molecules near surface of viral protein on virus activation process

    NASA Astrophysics Data System (ADS)

    Shepelenko, S. O.; Salnikov, A. S.; Rak, S. V.; Goncharova, E. P.; Ryzhikov, A. B.

    2009-06-01

    The infection of a cell with influenza virus comprises the stages of receptor binding to the cell membrane, endocytosis of virus particle, and fusion of the virus envelope and cell endosome membrane, which is determined by the conformational changes in hemagglutinin, a virus envelope protein, caused by pH decrease within the endosome. The pH value that induces conformation rearrangements of hemagglutinin molecule considerably varies for different influenza virus strains, first and foremost, due to the differences in amino acid structure of the corresponding proteins. The main goal of this study was to construct a model making it possible to assess the critical pH value characterizing the fusogenic activity of influenza virus hemagglutinin from the data on hemagglutinin structure and experimental verification of this model. Under this model, we assume that when the electrostatic force between interacting hemagglutinin molecules in the virus envelop exceeds a certain value, the hemagglutinin HA1 subunits are arranged so that they form a cavity sufficient for penetration of water molecules. This event leads to an irreversible hydration of the inner fragments of hemagglutinin molecule in a trimer and to the completion of conformational changes. The geometry of electrostatic field in hemagglutinin trimer was calculated taking into account the polarization effects near the interface of two dielectrics, aqueous medium and protein macromolecule. The critical pH values for the conformational changes in hemagglutinin were measured by the erythrocyte hemolysis induced by influenza virus particles when decreasing pH. The critical pH value conditionally separating the pH range into the regions with and without the conformational changes was calculated for several influenza virus H1N1 and H3N2 strains based on the data on the amino acid structure of the corresponding hemagglutinin molecules. Comparison of the theoretical and experimental values of critical pH values for

  19. Photoreceptor-based magnetoreception: optimal design of receptor molecules, cells, and neuronal processing

    PubMed Central

    Ritz, Thorsten; Ahmad, Margaret; Mouritsen, Henrik; Wiltschko, Roswitha; Wiltschko, Wolfgang

    2010-01-01

    The sensory basis of magnetoreception in animals still remains a mystery. One hypothesis of magnetoreception is that photochemical radical pair reactions can transduce magnetic information in specialized photoreceptor cells, possibly involving the photoreceptor molecule cryptochrome. This hypothesis triggered a considerable amount of research in the past decade. Here, we present an updated picture of the radical-pair photoreceptor hypothesis. In our review, we will focus on insights that can assist biologists in their search for the elusive magnetoreceptors. PMID:20129953

  20. Nonlinear light scattering in molecules triggered by an impulsive X-ray Raman process

    PubMed Central

    Dorfman, Konstantin E.; Bennett, Kochise; Zhang, Yu; Mukamel, Shaul

    2013-01-01

    The time-and-frequency resolved nonlinear light scattering (NLS) signals from a time evolving charge distribution of valence electrons prepared by impulsive X-ray pulses are calculated using a superoperator Green's function formalism. The signal consists of a coherent ~ N2-scaling difference frequency generation and an incoherent fluorescence ~ N-scaling component where N is the number of active molecules. The former is given by the classical Larmor formula based on the time-dependent charge density. The latter requires additional information about the electronic structure and may be recast in terms of transition amplitudes representing quantum matter pathways. PMID:24465122

  1. Interstellar molecules

    NASA Astrophysics Data System (ADS)

    Smith, D.

    1987-09-01

    Some 70 different molecular species have so far been detected variously in diffuse interstellar clouds, dense interstellar clouds, and circumstellar shells. Only simple (diatomic and triatomic) species exist in diffuse clouds because of the penetration of destructive UV radiations, whereas more complex (polyatomic) molecules survive in dense clouds as a result of the shielding against this UV radiation provided by dust grains. A current list of interstellar molecules is given together with a few other molecular species that have so far been detected only in circumstellar shells. Also listed are those interstellar species that contain rare isotopes of several elements. The gas phase ion chemistry is outlined via which the observed molecules are synthesized, and the process by which enrichment of the rare isotopes occurs in some interstellar molecules is described.

  2. Biomarker Sensors and Method for Multi-Color Imaging and Processing of Single-Molecule Life Signatures

    NASA Technical Reports Server (NTRS)

    Wade, Lawrence A. (Inventor); Collier, Charles Patrick (Inventor)

    2013-01-01

    The invention is a device including array of active regions for use in reacting one or more species in at least two of the active regions in a sequential process, e.g., sequential reactions. The device has a transparent substrate member, which has a surface region and a silane material overlying the surface region. A first active region overlies a first portion of the silane material. The first region has a first dimension of less than 1 micron in size and has first molecules capable of binding to the first portion of the silane material. A second active region overlies a second portion of the silane material. The second region has a second dimension of less than 1 micron in size, second molecules capable of binding to the second portion of the active region, and a spatial distance separates the first active region and the second active region.

  3. Impact of the electron-transport layer on the performance of solution-processed small-molecule organic solar cells.

    PubMed

    Long, Guankui; Wan, Xiangjian; Kan, Bin; Hu, Zhicheng; Yang, Xuan; Zhang, Yi; Zhang, Mingtao; Wu, Hongbing; Huang, Fei; Su, Shijian; Cao, Yong; Chen, Yongsheng

    2014-08-01

    Although the performance of polymer solar cells has been improved significantly recently through careful optimization with different interlayers for the same materials, more improvement is needed in this respect for small-molecule-based solar cells, particularly for the electron-transport layers (ETLs). In this work, three different solution-processed ETLs, PFN, ZnO nanoparticles, and LiF, were investigated and compared in the performance of small-molecule-based devices, and power conversion efficiencies (PCEs) of 8.32, 7.30, and 7.38% were achieved, respectively. The mechanism for the ETL-induced enhancement has been studied, and different ETLs have a significantly different impact on the device performance. The clearly improved performance of PFN is attributed to the combination of reduced bimolecular recombination and increased effective photon absorption in the active layer.

  4. Impact of the electron-transport layer on the performance of solution-processed small-molecule organic solar cells.

    PubMed

    Long, Guankui; Wan, Xiangjian; Kan, Bin; Hu, Zhicheng; Yang, Xuan; Zhang, Yi; Zhang, Mingtao; Wu, Hongbing; Huang, Fei; Su, Shijian; Cao, Yong; Chen, Yongsheng

    2014-08-01

    Although the performance of polymer solar cells has been improved significantly recently through careful optimization with different interlayers for the same materials, more improvement is needed in this respect for small-molecule-based solar cells, particularly for the electron-transport layers (ETLs). In this work, three different solution-processed ETLs, PFN, ZnO nanoparticles, and LiF, were investigated and compared in the performance of small-molecule-based devices, and power conversion efficiencies (PCEs) of 8.32, 7.30, and 7.38% were achieved, respectively. The mechanism for the ETL-induced enhancement has been studied, and different ETLs have a significantly different impact on the device performance. The clearly improved performance of PFN is attributed to the combination of reduced bimolecular recombination and increased effective photon absorption in the active layer. PMID:24984949

  5. Coulomb explosion and binary encounter processes in collisions between slow ions and small molecules of biological interest

    SciTech Connect

    Juhasz, Z.; Sulik, B.

    2008-12-08

    In this work we study the ion impact induced fragmentation of small molecules, which are relevant for radiation damage studies in biological tissues. We present double differential ion emission yields for collisions of N{sup 6+} ions with water and methane molecules at 15 and 30 keV impact energies. The angular distribution of the fragment ions shows post-collision and nucleus-nucleus binary collision effects. In the multiple capture energy range, a strong interplay is indicated between the Coulomb explosion and the binary collision mechanisms. In the energy region, where triple capture is dominant, an unexpected angular distribution was found for water fragments, which may be attributed to orientation sensitivity of some of the capture channels. Such processes are relevant for astrophysics and radiation therapy.

  6. Efficiency enhancement in solution-processed organic small molecule: Fullerene solar cells via solvent vapor annealing

    NASA Astrophysics Data System (ADS)

    Miao, Jingsheng; Chen, Hui; Liu, Feng; Zhao, Baofeng; Hu, Lingyu; He, Zhicai; Wu, Hongbin

    2015-05-01

    We report highly efficient small molecule solar cells (SMSCs) by using dichloromethane solvent vapor annealing method. The resulted devices delivered a power conversion efficiency (PCE) of 8.3%, which is among the highest in SMSCs. Comparing to the control devices, the short circuit current (Jsc), fill factor, and PCE of solvent vapor annealed devices are significantly improved. Summarizing the results of optical absorption, film morphology, and charge carrier transporting properties, we see that the enhanced structure order and reduced size of phase separation are major reasons for the improved device performances, establishing a solid structure-property relationship. The solvent vapor annealing method can thus be a useful method in device fabrication to enhance performances of SMSCs.

  7. 44 CFR 18.600 - Semi-annual compilation.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 44 Emergency Management and Assistance 1 2010-10-01 2010-10-01 false Semi-annual compilation. 18.600 Section 18.600 Emergency Management and Assistance FEDERAL EMERGENCY MANAGEMENT AGENCY, DEPARTMENT OF HOMELAND SECURITY GENERAL NEW RESTRICTIONS ON LOBBYING Agency Reports § 18.600...

  8. 40 CFR 34.600 - Semi-annual compilation.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 34.600 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GRANTS AND OTHER FEDERAL ASSISTANCE NEW RESTRICTIONS ON LOBBYING Agency Reports § 34.600 Semi-annual compilation. (a) The head of each agency shall collect and compile the disclosure reports (see appendix B) and, on May 31 and November...

  9. Semiannual Report to Congress, October 1, 2002-March 31, 2003.

    ERIC Educational Resources Information Center

    Office of Inspector General (ED), Washington, DC.

    This semiannual report to Congress by the Office of Inspector General (OIG), U.S. Department of Education, covers the actions of the OIG from October 1, 2002, through March 31, 2003. The report discusses four goals of the President's Management Agenda: (1) improved financial performance: includes information on financial statement audits,…

  10. 45 CFR 604.600 - Semi-annual compilation.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION NEW RESTRICTIONS ON LOBBYING Agency Reports § 604.600 Semi-annual compilation. (a) The head of each agency shall collect and compile the disclosure reports (see Appendix B) and, on May 31 and November 30 of each...

  11. 45 CFR 604.600 - Semi-annual compilation.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION NEW RESTRICTIONS ON LOBBYING Agency Reports § 604.600 Semi-annual compilation. (a) The head of each agency shall collect and compile the disclosure reports (see Appendix B) and, on May 31 and November 30 of each...

  12. 45 CFR 604.600 - Semi-annual compilation.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION NEW RESTRICTIONS ON LOBBYING Agency Reports § 604.600 Semi-annual compilation. (a) The head of each agency shall collect and compile the disclosure reports (see appendix B) and, on May 31 and November 30 of each...

  13. 45 CFR 604.600 - Semi-annual compilation.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION NEW RESTRICTIONS ON LOBBYING Agency Reports § 604.600 Semi-annual compilation. (a) The head of each agency shall collect and compile the disclosure reports (see Appendix B) and, on May 31 and November 30 of each...

  14. 45 CFR 604.600 - Semi-annual compilation.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION NEW RESTRICTIONS ON LOBBYING Agency Reports § 604.600 Semi-annual compilation. (a) The head of each agency shall collect and compile the disclosure reports (see Appendix B) and, on May 31 and November 30 of each...

  15. 13 CFR 146.600 - Semi-annual compilation.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 13 Business Credit and Assistance 1 2010-01-01 2010-01-01 false Semi-annual compilation. 146.600 Section 146.600 Business Credit and Assistance SMALL BUSINESS ADMINISTRATION NEW RESTRICTIONS ON LOBBYING.... (c) Information that involves intelligence matters shall be reported only to the Select Committee...

  16. 45 CFR 1168.600 - Semi-annual compilation.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 45 Public Welfare 3 2010-10-01 2010-10-01 false Semi-annual compilation. 1168.600 Section 1168.600 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL FOUNDATION ON THE ARTS AND THE HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES NEW RESTRICTIONS ON LOBBYING Agency Reports § 1168.600...

  17. 45 CFR 1168.600 - Semi-annual compilation.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 45 Public Welfare 3 2011-10-01 2011-10-01 false Semi-annual compilation. 1168.600 Section 1168.600 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL FOUNDATION ON THE ARTS AND THE HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES NEW RESTRICTIONS ON LOBBYING Agency Reports § 1168.600...

  18. 48 CFR 1422.406-13 - Semiannual enforcement reports.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 48 Federal Acquisition Regulations System 5 2013-10-01 2013-10-01 false Semiannual enforcement reports. 1422.406-13 Section 1422.406-13 Federal Acquisition Regulations System DEPARTMENT OF THE INTERIOR SOCIOECONOMIC PROGRAMS APPLICATION OF LABOR LAWS TO GOVERNMENT ACQUISITIONS Labor Standards for...

  19. 48 CFR 1422.406-13 - Semiannual enforcement reports.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 48 Federal Acquisition Regulations System 5 2014-10-01 2014-10-01 false Semiannual enforcement reports. 1422.406-13 Section 1422.406-13 Federal Acquisition Regulations System DEPARTMENT OF THE INTERIOR SOCIOECONOMIC PROGRAMS APPLICATION OF LABOR LAWS TO GOVERNMENT ACQUISITIONS Labor Standards for...

  20. 48 CFR 1422.406-13 - Semiannual enforcement reports.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 48 Federal Acquisition Regulations System 5 2010-10-01 2010-10-01 false Semiannual enforcement reports. 1422.406-13 Section 1422.406-13 Federal Acquisition Regulations System DEPARTMENT OF THE INTERIOR SOCIOECONOMIC PROGRAMS APPLICATION OF LABOR LAWS TO GOVERNMENT ACQUISITIONS Labor Standards for...

  1. 45 CFR 1168.600 - Semi-annual compilation.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 45 Public Welfare 3 2013-10-01 2013-10-01 false Semi-annual compilation. 1168.600 Section 1168.600 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL FOUNDATION ON THE ARTS AND THE HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES NEW RESTRICTIONS ON LOBBYING Agency Reports § 1168.600...

  2. 45 CFR 1168.600 - Semi-annual compilation.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 45 Public Welfare 3 2012-10-01 2012-10-01 false Semi-annual compilation. 1168.600 Section 1168.600 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL FOUNDATION ON THE ARTS AND THE HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES NEW RESTRICTIONS ON LOBBYING Agency Reports § 1168.600...

  3. 45 CFR 1168.600 - Semi-annual compilation.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 45 Public Welfare 3 2014-10-01 2014-10-01 false Semi-annual compilation. 1168.600 Section 1168.600 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL FOUNDATION ON THE ARTS AND THE HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES NEW RESTRICTIONS ON LOBBYING Agency Reports § 1168.600...

  4. Synthesis of Large Molecules in Cometary Ice Analogs: Physical Properties Related to Self-Assembly Processes

    NASA Technical Reports Server (NTRS)

    Dworkin, Jason P.; Sandford, Scott A.; Deamer, David W.; Gillette, J. Seb; Zare, Richard N.; Allamandola, Louis J. (Technical Monitor)

    1999-01-01

    The combination of realistic laboratory simulations and infrared observations have revolutionized our understanding of interstellar dust and ice-the main component of comets. Since comets and carbonaceous micrometeorites may have been important sources of volatiles and carbon compounds on the early Earth, their organic composition may be related to the origin of life. Ices on grains in molecular clouds contain a variety of simple molecules. The D/H ratios of the comets Hale-Bopp and Hyakutake are consistent with a primarily interstellar ice mixture. Within the cloud and especially in the presolar nebula through the early solar system, these icy grains would have been photoprocessed by the ultraviolet producing more complex species such as hexamethylenetetramine, polyoxymethylenes, and simple keones. We reported at the 1999 Bioastronomy meeting laboratory simulations studied to identify the types of molecules which could have been generated in pre-cometary ices. Experiments were conducted by forming a realistic interstellar mixed-molecular ice (H2O, CH3OH, NH3 and CO) at approximately 10 K under high vacuum irradiated with UV light from a hydrogen plasma lamp. The gas mixture was typically 100:50:1:1, however when different ratios were used material with similar characteristics was still produced. The residue that remained after warming to room temperature was analyzed by HPLC, and by several mass spectrometric methods. This material contains a rich mixture of complex compounds with mass spectral profiles resembling those found in IDPs and meteorites. Surface tension measurements show that an amphiphilic component is also present. These species do not appear in various controls or in unphotolyzed samples. Residues from the simulations were also dispersed in aqueous media for microscopy. The organic material forms 10-40 gm diameter droplets that fluoresce at 300-450 nm under UV excitation. These droplets have a morphology and internal structure which appear

  5. PDMS-glass bonding using grafted polymeric adhesive--alternative process flow for compatibility with patterned biological molecules.

    PubMed

    Beh, Cyrus Weijie; Zhou, Weizhuang; Wang, Tza-Huei

    2012-10-21

    We report a novel modification of silicone elastomer polydimethylsiloxane (PDMS) with a polymer graft that allows interfacial bonding between an elastomer and glass substrate to be performed without exposure of the substrate to harsh treatment conditions, such as oxygen plasma. Organic molecules can thus be patterned within microfluidic channels and still remain functional post-bonding. In addition, after polymer grafting the PDMS can be stored in a desiccator for at least 40 days, and activated upon exposure to acidic buffer for bonding. The bonded devices remain fully bonded in excess of 80 psi driving pressure, with no signs of compromise to the bond integrity. Finally, we demonstrate the compatibility of our method with biological molecules using a proof-of-concept DNA sensing device, in which fluorescently-labelled DNA targets are successfully captured by a patterned probe in a device sealed using our method, while the pattern on a plasma-treated device was completely destroyed. Therefore, this method provides a much-needed alternative bonding process for incorporation of biological molecules in microfluidic devices.

  6. Single-molecule optical study of cholesterol-mediated dimerization process of EGFRs in different cell lines

    NASA Astrophysics Data System (ADS)

    Lin, Chien Yu; Huang, Jung Y.; Lo, Leu-Wei

    2015-03-01

    A growing body of data reveals that the membrane cholesterol molecules can alter the signaling pathways of living cells. However, the understanding about how membrane cholesterol modulates receptor proteins remains lacking. In this study we applies single-molecule optical tracking on ligand-induced dimerization process of EGFRs in the plasma membranes of several cancer and normal cell lines. We tracked individual EGFR and dual correlated receptors in the plasma membranes of live cells. We developed an energetic model based on the generalized Langevin equation and the Cahn-Hilliard equation to help extracting information from single-molecule trajectories. From the study, we discovered that ligand-bound EGFRs move from non-raft areas into lipid raft domains. This ligand-induced motion is a common behavior for all cell lines under study. By manipulating the total amount of cholesterol with methyl- β-cyclodextrin and the local concentration of cholesterol with nystatin, we found that the amount of cholesterol can affect the stability of EGFR dimers. The EGFR dimers in the plasma membrane of normal cells are more sensitive to the local concentration changes of cholesterol than EGFR dimers in the cancer cells.

  7. PDMS-Glass bonding using grafted polymeric adhesive - Alternative process flow for compatibility with patterned biological molecules

    PubMed Central

    Beh, Cyrus Weijie; Zhou, Weizhuang

    2013-01-01

    We report a novel modification of silicone elastomer, polydimethylsiloxane (PDMS) with a polymer graft that allows interfacial bonding between elastomer and glass substrate to be performed without exposure of said substrate to harsh treatment conditions like oxygen plasma. Organic molecules can thus be patterned within microfluidic channels and still remain functional post-bonding. In addition, after polymer grafting the PDMS can be stored in a desiccator for at least 40 days, and activated upon exposure to acidic buffer for bonding. The bonded devices remain fully bonded in excess of 80 psi driving pressure, with no signs of compromise to the bond integrity. Finally, we demonstrate the compatibility of our method with biological molecules using a proof-of-concept DNA sensing device, in which fluorescently-labelled DNA targets are successfully captured by a patterned probe in a device sealed using our method, while the pattern on a plasma-treated device was completely destroyed. Therefore, this method provides a much-needed alternative bonding process for incorporation of biological molecules in microfluidic devices. PMID:22858861

  8. The nanoscale morphology of new types of solar cells based on solution-processed small-molecules

    NASA Astrophysics Data System (ADS)

    Herath, Nuradhika; Lauter, Valeria; Browning, Jim

    2014-03-01

    Organic electronics have become promising alternatives for the today's energy demand, owing to their low cost fabrication processes, ability to performance under low light, and flexibility. Solution processed small molecule (SM)- fullerene based solar cell devices have been subjected to number of studies recently with significant progress of power conversion efficiency (PCE). The bulk hetero junction (BHJ) consisting SM-fullerene blend is the most critical part of the solar cell device as nano-to-meso-scale morphology of BHJ plays a significant role in the device performances and properties. In this study we investigate the morphological structure of a device constructed from solution processed SM-molecule p - DTS(FBTTh2)2 with fullerene PC70BM BHJ blend using neutron reflectometry (NR). Here we present the scattering length density changes of PC70BM concentration along the film depth and the history dependence of the BHJ device by taking the measurements as-cast as thermally annealed (150 °C). This research was conducted at Spallation Neutron Source and at the Center for Nanophase Materials Sciences, which is sponsored at ORNL by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy.

  9. Transformations of biomass-derived platform molecules: from high added-value chemicals to fuels via aqueous-phase processing.

    PubMed

    Serrano-Ruiz, Juan Carlos; Luque, Rafael; Sepúlveda-Escribano, Antonio

    2011-11-01

    Global warming issues and the medium-term depletion of fossil fuel reserves are stimulating researchers around the world to find alternative sources of energy and organic carbon. Biomass is considered by experts the only sustainable source of energy and organic carbon for our industrial society, and it has the potential to displace petroleum in the production of chemicals and liquid transportation fuels. However, the transition from a petroleum-based economy to one based on biomass requires new strategies since the petrochemical technologies, well-developed over the last century, are not valid to process the biomass-derived compounds. Unlike petroleum feedstocks, biomass derived platform molecules possess a high oxygen content that gives them low volatility, high solubility in water, high reactivity and low thermal stability, properties that favour the processing of these resources by catalytic aqueous-phase technologies at moderate temperatures. This tutorial review is aimed at providing a general overview of processes, technologies and challenges that lie ahead for a range of different aqueous-phase transformations of some of the key biomass-derived platform molecules into liquid fuels for the transportation sector and related high added value chemicals. PMID:21713268

  10. Physics of Molecules

    NASA Astrophysics Data System (ADS)

    Williams, D.; Murdin, P.

    2000-11-01

    Many varieties of molecule have been detected in the Milky Way and in other galaxies. The processes by which these molecules are formed and destroyed are now broadly understood (see INTERSTELLAR CHEMISTRY). These molecules are important components of galaxies in two ways. Firstly, radiation emitted by molecules enables us to trace the presence of diffuse gas, to infer its physical properties and ...

  11. Diagrammatic many-body perturbation expansion for atoms and molecules: VI Experiments in vector processing and parallel processing for second-order energy calculations

    NASA Astrophysics Data System (ADS)

    Moncrieff, David; Baker, David J.; Wilson, Stephen

    1989-08-01

    The efficient evaluation of the second-order expression in the many-body perturbation theory expansion for the correlation energy on vector processing and parallel processing computers is discussed. It is argued that the linked diagram theorem not only leads to the well known theoretical advantages of the many-body perturbation theory approach which allows the calculation of correlation energies for large (i.e. extended molecules or species containing heavy atoms) systems but also decouples the many-electron problem allowing efficient implementation on parallel processing machines. Furthermore, the computation associated with each of the resulting subproblems is very well suited to vector processing machines. Timing tests are reported for the CRAY 1 and CDC Cyber 205 vector processors, for a 1 processor implementation on the CRAY X-MP/48 and the ETA-10E, and for a 4 processor implementation on the Cray X-MP/48.

  12. Isotope separation and advanced manufacturing technology. Volume 2, No. 2, Semiannual report, April--September 1993

    SciTech Connect

    Kan, Tehmanu; Carpenter, J.

    1993-12-31

    This is the second issue of a semiannual report for the Isotope Separation and Advanced Manufacturing (ISAM) Technology Program at Lawrence Livermore National Laboratory. Primary objectives of the ISAM Program include: the Uranium Atomic Vapor Laser Isotope Separation (U-AVLIS) process, and advanced manufacturing technologies which include industrial laser materials processing and new manufacturing technologies for uranium, plutonium, and other strategically important materials in support of DOE and other national applications. Topics included in this issue are: production plant product system conceptual design, development and operation of a solid-state switch for thyratron replacement, high-performance optical components for high average power laser systems, use of diode laser absorption spectroscopy for control of uranium vaporization rates, a two-dimensional time dependent hydrodynamical ion extraction model, and design of a formaldehyde photodissociation process for carbon and oxygen isotope separation.

  13. Effects of water molecules on tribological behavior and property measurements in nano-indentation processes - a numerical analysis

    PubMed Central

    2013-01-01

    Nano/micro-manufacturing under wet condition is an important consideration for various tool-based processes such as indentation, scratching, and machining. The existence of liquids adds complexity to the system, changes the tool/work interfacial condition, and affects material behaviors. For indentation, it may also affect material property measurements. However, little effort has been made to study this challenging issue at nano- or atomistic scale. In this study, we tackle this challenge by investigating nano-indentation processes submerged in water using the molecular dynamics (MD) simulation approach. Compared with dry indentation in which no water molecules are present, the existence of water molecules causes the increase of indentation force in initial penetration, but the decrease of indentation force in full penetration. It also reduces the sticking phenomenon between the work and tool atoms during indenter retraction, such that the indentation geometry can be better retained. Meanwhile, nano-indentation under wet condition exhibits the indentation size effect, while dry nano-indentation exhibits the reverse indentation size effect. The existence of water leads to higher computed hardness values at low indentation loads and a smaller value of Young's modulus. In addition, the friction along the tool/work interface is significantly reduced under wet indentation. PMID:24044504

  14. Mars organic molecules irradiation and evolution (MOMIE): Assessing the processes impacting organic matter at Mars surface and subsurface

    NASA Astrophysics Data System (ADS)

    Coll, P. J.; Szopa, C.; Poch, O.; Noblet, A.; Desboeufs, K.; Stalport, F.; Cottin, H.; Buch, A.

    2011-12-01

    The search for organic relics from the early Mars is one of the major science objectives of the next missions to Mars: NASA MSL 2011 and ESA ExoMars 2018. To fulfill these mission goals, the MOMIE project has been developed to study the processes which potentially drive the evolution of organics, and evaluate the stability of organic molecules under current environmental conditions at the Mars surface. An experimental set-up enabling to simulate various interactions encountered by organic matter on Mars is the heart of the project. For instance, the relative influence of hydrogen peroxide (H2O2) diffusion in the soil and of oxidants formed by UV-water ice or UV-minerals interactions can be studied by monitoring an organic sample with infrared spectroscopy. The more complex synergy of different processes will be the UV irradiation of an organic compound adsorbed on a mineral matrix in contact with water ice and/or oxidants.

  15. Regulating adaptive immune responses using small molecule modulators of aminopeptidases that process antigenic peptides.

    PubMed

    Stratikos, Efstratios

    2014-12-01

    Antigenic peptide processing by intracellular aminopeptidases has emerged recently as an important pathway that regulates adaptive immune responses. Pathogens and cancer can manipulate the activity of key enzymes of this pathway to promote immune evasion. Furthermore, the activity of these enzymes is naturally variable due to polymorphic variation, contributing to predisposition to disease, most notably autoimmunity. Here, we review recent findings that suggest that the pharmacological regulation of the activity of these aminopeptidases constitutes a valid approach for regulating human immune responses. We furthermore review the state of the art in chemical tools for inhibiting these enzymes and how these tools can be useful for the development of innovative therapeutic approaches for a variety of diseases including cancer, viral infections and autoimmunity.

  16. Synodic and semiannual oscillations of argon-40 in the lunar exosphere

    NASA Astrophysics Data System (ADS)

    Hodges, R. Richard; Mahaffy, Paul R.

    2016-01-01

    The neutral mass spectrometer on the Lunar Atmosphere and Dust Environment Explorer (LADEE) spacecraft collected a trove of exospheric data, including a set of high-quality measurements of radiogenic 40Ar over a period of 142 days. Data synthesis studies, using well-established exosphere simulation tools, show that the LADEE argon data are consistent with an exosphere-regolith interaction that is dominated by adsorption and that the desorption process generates the Armand distribution of exit velocities. The synthesis work has uncovered an apparent semiannual oscillation of argon that is consistent with temporal sequestration in the seasonal cold traps created at the poles by the obliquity of the Moon. In addition, the LADEE data provide new insight into the pristine nature of lunar regolith, its spatially varying sorption properties, and the influence of sorption processes on the synodic oscillation of the argon exosphere.

  17. Ultra-stable Molecule-Surface Architectures at Metal Oxides: Structure, Bonding, and Electron-transfer Processes

    SciTech Connect

    Hamers, Robert John

    2013-12-07

    Research funded by this project focused on the development of improved strategies for functionalization of metal oxides to enhance charge-transfer processes relevant to solar energy conversion. Initial studies included Fe2O3, WO3, TiO2, SnO2, and ZnO as model oxide systems; these systems were chosen due to differences in metal oxidation state and chemical bonding types in these oxides. Later studies focused largely on SnO2 and ZnO, as these materials show particularly promising surface chemistry, have high electron mobility, and can be readily grown in both spherical nanoparticles and as elongated nanorods. New molecules were synthesized that allowed the direct chemical assembly of novel nanoparticle ?dyadic? structures in which two different oxide materials are chemically joined, leading to an interface that enhances the separation of of charge upon illumination. We demonstrated that such junctions enhance photocatalytic efficiency using model organic compounds. A separate effort focused on novel approaches to linking dye molecules to SnO2 and ZnO as a way to enhance solar conversion efficiency. A novel type of surface binding through

  18. Field programmable chemistry: integrated chemical and electronic processing of informational molecules towards electronic chemical cells.

    PubMed

    Wagler, Patrick F; Tangen, Uwe; Maeke, Thomas; McCaskill, John S

    2012-07-01

    The topic addressed is that of combining self-constructing chemical systems with electronic computation to form unconventional embedded computation systems performing complex nano-scale chemical tasks autonomously. The hybrid route to complex programmable chemistry, and ultimately to artificial cells based on novel chemistry, requires a solution of the two-way massively parallel coupling problem between digital electronics and chemical systems. We present a chemical microprocessor technology and show how it can provide a generic programmable platform for complex molecular processing tasks in Field Programmable Chemistry, including steps towards the grand challenge of constructing the first electronic chemical cells. Field programmable chemistry employs a massively parallel field of electrodes, under the control of latched voltages, which are used to modulate chemical activity. We implement such a field programmable chemistry which links to chemistry in rather generic, two-phase microfluidic channel networks that are separated into weakly coupled domains. Electric fields, produced by the high-density array of electrodes embedded in the channel floors, are used to control the transport of chemicals across the hydrodynamic barriers separating domains. In the absence of electric fields, separate microfluidic domains are essentially independent with only slow diffusional interchange of chemicals. Electronic chemical cells, based on chemical microprocessors, exploit a spatially resolved sandwich structure in which the electronic and chemical systems are locally coupled through homogeneous fine-grained actuation and sensor networks and play symmetric and complementary roles. We describe how these systems are fabricated, experimentally test their basic functionality, simulate their potential (e.g. for feed forward digital electrophoretic (FFDE) separation) and outline the application to building electronic chemical cells. PMID:22309763

  19. Evolution of a Strategy for Preparing Bioactive Small Molecules by Sequential Multicomponent Assembly Processes, Cyclizations, and Diversification1

    PubMed Central

    Sahn, James J.; Granger, Brett A.; Martin, Stephen F.

    2014-01-01

    A strategy for generating diverse collections of small molecules has been developed that features a multicomponent assembly process (MCAP) to efficiently construct a variety of intermediates possessing an aryl aminomethyl subunit. These key compounds are then transformed via selective ring-forming reactions into heterocyclic scaffolds, each of which possesses suitable functional handles for further derivatizations and palladium-catalyzed cross coupling reactions. The modular nature of this approach enables the facile construction of libraries of polycyclic compounds bearing a broad range of substituents and substitution patterns for biological evaluation. Screening of several compound libraries thus produced has revealed a large subset of compounds that exhibit a broad spectrum of medicinally-relevant activities. PMID:25135846

  20. Evolution of a strategy for preparing bioactive small molecules by sequential multicomponent assembly processes, cyclizations, and diversification.

    PubMed

    Sahn, James J; Granger, Brett A; Martin, Stephen F

    2014-10-21

    A strategy for generating diverse collections of small molecules has been developed that features a multicomponent assembly process (MCAP) to efficiently construct a variety of intermediates possessing an aryl aminomethyl subunit. These key compounds are then transformed via selective ring-forming reactions into heterocyclic scaffolds, each of which possesses suitable functional handles for further derivatizations and palladium-catalyzed cross coupling reactions. The modular nature of this approach enables the facile construction of libraries of polycyclic compounds bearing a broad range of substituents and substitution patterns for biological evaluation. Screening of several compound libraries thus produced has revealed a large subset of compounds that exhibit a broad spectrum of medicinally-relevant activities.

  1. 40 CFR 60.1895 - If a semiannual report is required, when must I submit it?

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 6 2011-07-01 2011-07-01 false If a semiannual report is required, when must I submit it? 60.1895 Section 60.1895 Protection of Environment ENVIRONMENTAL PROTECTION..., 1999 Model Rule-Reporting § 60.1895 If a semiannual report is required, when must I submit it? (a)...

  2. 40 CFR 60.1420 - If a semiannual report is required, when must I submit it?

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 6 2011-07-01 2011-07-01 false If a semiannual report is required, when must I submit it? 60.1420 Section 60.1420 Protection of Environment ENVIRONMENTAL PROTECTION... § 60.1420 If a semiannual report is required, when must I submit it? (a) For data collected during...

  3. 40 CFR 62.15350 - If a semiannual report is required, when must I submit it?

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 9 2013-07-01 2013-07-01 false If a semiannual report is required, when must I submit it? 62.15350 Section 62.15350 Protection of Environment ENVIRONMENTAL PROTECTION... it? (a) For data collected during the first half of a calendar year, submit your semiannual report...

  4. Federal Energy Resources Modernization Coordinating Committee. Semiannual Report, October 1, 1991 Through March 31, 1992

    SciTech Connect

    Parker, G B

    1992-07-01

    This report summarizes the broad range of activities supported by Federal Energy Management Program (FEMP) and other federal agencies focused on meeting the President`s Executive Order on Federal Energy Management promulgated to meet energy savings goals and encourage more efficient management of all federal energy resources. These activities are reported semiannually under the auspices of the FERM Coordinating Committee, and as such include activities undertaken from October 1, 1991, through March 31, 1992. The activities reported are classified into four major categories: (1) technology-base support, which includes development of processes, software, metering and monitoring equipment and strategies, and other tools for the federal energy manager to better understand and characterize their energy resources; (2) federal energy systems testing and monitoring; (3) federal energy systems modernization projects at federal installations in cooperation with the utilities serving the sites; and (4) energy supply, distribution and end-use conservation assessment for federal agencies and/or facilities.

  5. Isoindigo-Based Small Molecules with Varied Donor Components for Solution-Processable Organic Field Effect Transistor Devices.

    PubMed

    Patil, Hemlata; Chang, Jingjing; Gupta, Akhil; Bilic, Ante; Wu, Jishan; Sonar, Prashant; Bhosale, Sheshanath V

    2015-09-18

    Two solution-processable small organic molecules, (E)-6,6'-bis(4-(diphenylamino)phenyl)-1,1'-bis(2-ethylhexyl)-(3,3'-biindolinylidene)-2,2'-dione (coded as S10) and (E)-6,6'-di(9H-carbazol-9-yl)-1,1'-bis(2-ethylhexyl)-(3,3'-biindolinylidene)-2,2'-dione (coded as S11) were successfully designed, synthesized and fully characterized. S10 and S11 are based on a donor-acceptor-donor structural motif and contain a common electron accepting moiety, isoindigo, along with different electron donating functionalities, triphenylamine and carbazole, respectively. Ultraviolet-visible absorption spectra revealed that the use of triphenylamine donor functionality resulted in an enhanced intramolecular charge transfer transition and reduction of optical band gap, when compared with its carbazole analogue. Both of these materials were designed to be donor semiconducting components, exerted excellent solubility in common organic solvents, showed excellent thermal stability, and their promising optoelectronic properties encouraged us to scrutinize charge-carrier mobilities using solution-processable organic field effect transistors. Hole mobilities of the order of 2.2 × 10(-4) cm²/Vs and 7.8 × 10(-3) cm²/Vs were measured using S10 and S11 as active materials, respectively.

  6. Small molecule based N-phenyl carbazole substituted diketopyrrolopyrroles as donors for solution-processed bulk heterojunction organic solar cells.

    PubMed

    Patil, Yuvraj; Misra, Rajneesh; Chen, F C; Sharma, Ganesh D

    2016-08-17

    We report two acetylene-bridged small molecules DPP5 and DPP6 with low HOMO-LUMO gaps as donors along with PC71BM as an acceptor for the fabrication of solution-processed bulk heterojunction solar cells. After the optimization, i.e. weight ratio of donor to acceptor and surface treatment of the active layer, we achieved overall power conversion efficiencies up to 4.65% (Jsc = 8.19 mA cm(-2), Voc = 0.98 V and FF = 0.58) and 5.73% (Jsc = 9.58 mA cm(-2), Voc = 0.98 V and FF = 0.61), for DPP5:PC71BM and DPP6:PC71BM respectively, which are superior to those for the devices based on as-cast active layers. The significant change in the power conversion efficiency is attributed to the improvement in nanoscale morphology, balanced charge transport and charge collection efficiency, induced through the surface treatment. PMID:27489031

  7. Migration of additive molecules in a polymer filament obtained by melt spinning: Influence of the fiber processing steps

    SciTech Connect

    Gesta, E.; Skovmand, O.; Espuche, E. Fulchiron, R.

    2015-12-17

    The purpose of this study is to understand the influence of the yarn processing on the migration of additives molecules, especially insecticide, within polyethylene (PE) yarns. Yarns were manufactured in the laboratory focusing on three key-steps (spinning, post-stretching and heat-setting). Influence of each step on yarn properties was investigated using tensile tests, differential scanning calorimetry and wide-angle X-ray diffraction. The post-stretching step was proved to be critical in defining yarn mechanical and structural properties. Although a first orientation of polyethylene crystals was induced during spinning, the optimal orientation was only reached by post-stretching. The results also showed that the heat-setting did not significantly change these properties. The presence of additives crystals at the yarn surface was evidenced by scanning-electron microscopy. These studies performed at each yarn production step allowed a detailed analysis of the additives’ ability to migrate. It is concluded that while post-stretching decreased the migration rate, heat-setting seems to boost this migration.

  8. Migration of additive molecules in a polymer filament obtained by melt spinning: Influence of the fiber processing steps

    NASA Astrophysics Data System (ADS)

    Gesta, E.; Skovmand, O.; Espuche, E.; Fulchiron, R.

    2015-12-01

    The purpose of this study is to understand the influence of the yarn processing on the migration of additives molecules, especially insecticide, within polyethylene (PE) yarns. Yarns were manufactured in the laboratory focusing on three key-steps (spinning, post-stretching and heat-setting). Influence of each step on yarn properties was investigated using tensile tests, differential scanning calorimetry and wide-angle X-ray diffraction. The post-stretching step was proved to be critical in defining yarn mechanical and structural properties. Although a first orientation of polyethylene crystals was induced during spinning, the optimal orientation was only reached by post-stretching. The results also showed that the heat-setting did not significantly change these properties. The presence of additives crystals at the yarn surface was evidenced by scanning-electron microscopy. These studies performed at each yarn production step allowed a detailed analysis of the additives' ability to migrate. It is concluded that while post-stretching decreased the migration rate, heat-setting seems to boost this migration.

  9. Amplified terminal protection assay of small molecule/protein interactions via a highly characteristic solid-state Ag/AgCl process.

    PubMed

    Wang, Qiong; Jiang, Bingying; Xu, Jin; Xie, Jiaqing; Xiang, Yun; Yuan, Ruo; Chai, Yaqin

    2013-05-15

    In this work, we describe a new sensitive strategy for electrochemical detection of protein via small molecule/protein interactions. This assay is based on a terminal protection mechanism that small molecule-linked single-stranded DNA (ssDNA) is protected against hydrolysis by exonuclease I when the target protein is captured by the corresponding small molecule recognition element. Positively charged gold nanoparticles (AuNPs) are attached to the termini-protected and negatively charged ssDNA through electrostatic interactions. Subsequent AuNP-catalyzed silver enhancement followed by a highly characteristic and sensitive solid-state Ag/AgCl process is introduced to the sensing platform to amplify the signal output. By combining the amplification ability resulting from the silver deposition on the surface-captured AuNPs with the inherent high sensitivity of the electrochemical solid-state Ag/AgCl process, our method expands its range to the detection of macromolecules that bind to specific small molecules and enables low picomolar detection of protein. As a model of biotin/streptavidin interaction, a detection limit of 10 pM for streptavidin is readily achieved with desirable sensitivity and specificity, which indicates that the terminal protection assay coupled with the electrochemical solid-state Ag/AgCl process can offer a promising platform for the determination of various of types of proteins or small molecule-protein interactions.

  10. Semiclassical study of the quenching of excited-state fluorine atom by hydrogen molecule - Comparison between reactive and nonreactive processes

    NASA Technical Reports Server (NTRS)

    Yuan, J.-M.; Skuse, B. M.; Jaffe, R. L.; Komornicki, A.; Morokuma, K.; George, T. F.

    1980-01-01

    Semiclassical calculations are carried out for the quenching of excited-state fluorine atom by collinear collisions with hydrogen molecule. The overall quenching probability is the sum of two contributions: the reactive quenching probability associated with the formation of hydrogen fluoride and the nonreactive quenching probability leading to ground-state fluorine atom and hydrogen molecule. The reactive probability is greater in the threshold region of the collision energy, whereas the nonreactive probability dominates for energies above the threshold region.

  11. Reduced amyloidogenic processing of the amyloid β-protein precursor by the small-molecule Differentiation Inducing Factor-1

    PubMed Central

    Myre, Michael A.; Washicosky, Kevin; Moir, Robert D.; Tesco, Giuseppina; Tanzi, Rudolph E.; Wasco, Wilma

    2013-01-01

    The detection of cell cycle proteins in Alzheimer’s disease (AD) brains may represent an early event leading to neurodegeneration. To identify cell cycle modifiers with anti-Aβ properties, we assessed the effect of Differentiation-Inducing Factor-1 (DIF-1), a unique, small-molecule from Dictyostelium discoideum, on the proteolysis of the amyloid β-protein precursor (APP) in a variety of different cell types. We show that DIF-1 slows cell cycle progression through G0/G1 that correlates with a reduction in cyclin D1 protein levels. Western blot analysis of DIF-treated cells and conditioned medium revealed decreases in the levels of secreted APP, mature APP, and C-terminal fragments. Assessment of conditioned media by sandwich ELISA showed reduced levels of Aβ40 and Aβ42, also demonstrating that treatment with DIF-1 effectively decreases the ratio of Aβ42 to Aβ40. In addition, DIF-1 significantly diminished APP phosphorylation at residue T668. Interestingly, site-directed mutagenesis of APP residue Thr668 to alanine or glutamic acid abolished the effect of DIF-1 on APP proteolysis and restored secreted levels of Aβ. Finally, DIF-1 prevented the accumulation of APP C-terminal fragments induced by the proteasome inhibitor lactacystin, and calpain inhibitor N-acetyl-leucyl-leucyl-norleucinal (ALLN). Our findings suggest that DIF-1 affects G0/G1-associated amyloidogenic processing of APP by a γ-secretase-, proteasome- and calpain-insensitive pathway, and that this effect requires the presence of residue Thr668. PMID:19154786

  12. Reduced amyloidogenic processing of the amyloid beta-protein precursor by the small-molecule Differentiation Inducing Factor-1.

    PubMed

    Myre, Michael A; Washicosky, Kevin; Moir, Robert D; Tesco, Giuseppina; Tanzi, Rudolph E; Wasco, Wilma

    2009-04-01

    The detection of cell cycle proteins in Alzheimer's disease (AD) brains may represent an early event leading to neurodegeneration. To identify cell cycle modifiers with anti-Abeta properties, we assessed the effect of Differentiation-Inducing Factor-1 (DIF-1), a unique, small-molecule from Dictyostelium discoideum, on the proteolysis of the amyloid beta-protein precursor (APP) in a variety of different cell types. We show that DIF-1 slows cell cycle progression through G0/G1 that correlates with a reduction in cyclin D1 protein levels. Western blot analysis of DIF-treated cells and conditioned medium revealed decreases in the levels of secreted APP, mature APP, and C-terminal fragments. Assessment of conditioned media by sandwich ELISA showed reduced levels of Abeta40 and Abeta42, also demonstrating that treatment with DIF-1 effectively decreases the ratio of Abeta42 to Abeta40. In addition, DIF-1 significantly diminished APP phosphorylation at residue T668. Interestingly, site-directed mutagenesis of APP residue Thr668 to alanine or glutamic acid abolished the effect of DIF-1 on APP proteolysis and restored secreted levels of Abeta. Finally, DIF-1 prevented the accumulation of APP C-terminal fragments induced by the proteasome inhibitor lactacystin, and calpain inhibitor N-acetyl-leucyl-leucyl-norleucinal (ALLN). Our findings suggest that DIF-1 affects G0/G1-associated amyloidogenic processing of APP by a gamma-secretase-, proteasome- and calpain-insensitive pathway, and that this effect requires the presence of residue Thr668. PMID:19154786

  13. First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe(110) surface

    NASA Astrophysics Data System (ADS)

    Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

    2010-09-01

    Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C2H2 molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C2H2 molecules. The most stable site for C2H2 on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C2H2 molecule, the barrier height energies for the C atom, C2-dimer and CH as well as the C2H2 molecule are estimated using the nudged elastic band method. The barrier height energy for C2H2 is 0.71 eV and this indicates that the C2H2 diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C2H2 on Fe. The first step is the dissociation of C2H2 into C2H and H, and the second step is that of C2H into C2 and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C2H2 into C2H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C2H2. The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C2H2 which characterizes the beginning of the formation of the graphene.

  14. Molecule nanoweaver

    DOEpatents

    Gerald, II; Rex E.; Klingler, Robert J.; Rathke, Jerome W.; Diaz, Rocio; Vukovic, Lela

    2009-03-10

    A method, apparatus, and system for constructing uniform macroscopic films with tailored geometric assemblies of molecules on the nanometer scale. The method, apparatus, and system include providing starting molecules of selected character, applying one or more force fields to the molecules to cause them to order and condense with NMR spectra and images being used to monitor progress in creating the desired geometrical assembly and functionality of molecules that comprise the films.

  15. A Solution-Processable Molecule using Thieno[3,2-b]thiophene as Building Block for Efficient Organic Solar Cells.

    PubMed

    Wei, Huan; Chen, Weichao; Han, Liangliang; Wang, Ting; Bao, Xichang; Li, Xiaoyun; Liu, Jie; Zhou, Yuanhang; Yang, Renqiang

    2015-08-01

    A solution-processed acceptor-π-donor-π-acceptor (A-π-D-π-A) type small molecule, namely DCATT, has been designed and synthesized for the application as donor material in organic solar cells. The fused aromatic unit thieno[3,2-b]thiophene (TT) flanked with thiophene is applied as π bridge, while 4,8-bisthienyl substituted benzodithiophene (BDT) and 2-ethylhexyl cyanoacetate are chosen as the central building block and end group, respectively. Introduction of fused ring to the small molecule enhances the conjugation length of the main chain, and gives a strong tendency to form π-π stacking with a large overlapping area which favors to high charge carrier transport. Small-molecule organic solar cells based on blends of DCATT and fullerene acceptor exhibit power conversion efficiencies as high as 5.20 % under the illumination of AM 1.5G, 100 mW cm(-2) .

  16. A Solution-Processable Molecule using Thieno[3,2-b]thiophene as Building Block for Efficient Organic Solar Cells.

    PubMed

    Wei, Huan; Chen, Weichao; Han, Liangliang; Wang, Ting; Bao, Xichang; Li, Xiaoyun; Liu, Jie; Zhou, Yuanhang; Yang, Renqiang

    2015-08-01

    A solution-processed acceptor-π-donor-π-acceptor (A-π-D-π-A) type small molecule, namely DCATT, has been designed and synthesized for the application as donor material in organic solar cells. The fused aromatic unit thieno[3,2-b]thiophene (TT) flanked with thiophene is applied as π bridge, while 4,8-bisthienyl substituted benzodithiophene (BDT) and 2-ethylhexyl cyanoacetate are chosen as the central building block and end group, respectively. Introduction of fused ring to the small molecule enhances the conjugation length of the main chain, and gives a strong tendency to form π-π stacking with a large overlapping area which favors to high charge carrier transport. Small-molecule organic solar cells based on blends of DCATT and fullerene acceptor exhibit power conversion efficiencies as high as 5.20 % under the illumination of AM 1.5G, 100 mW cm(-2) . PMID:26097019

  17. Triisopropylsilylethynyl-functionalized dibenzo[def,mno]chrysene: a solution-processed small molecule for bulk heterojunction solar cells

    SciTech Connect

    Zhang, Lei; Walker, Bright; Liu, Feng; Colella, Nicholas S.; Mannsfeld, Stefan C. B.; Watkins, James J.; Nguyen, Thuc-Quyen; Briseno, Alejandro L.

    2011-12-22

    This communication reports the synthesis of a new polycyclic aromatic hydrocarbon and its unique packing motif. This molecule is shown to be an efficient electron donor in organic bulk heterojunction solar cells, exhibiting a power conversion efficiency of [similar]2.0%.

  18. Diffusion processes of single fluorescent molecules in a polymer-based thin material with three-dimensional network.

    PubMed

    Ito, Syoji; Kusumi, Takatsugu; Takei, Satoshi; Miyasaka, Hiroshi

    2009-11-01

    Single-molecule imaging revealed the hierarchical mobility change of guest dyes in a polymer-based thin film under network formation: at the early stage of the reaction, only the translational diffusion was inhibited while keeping the rotational diffusion active, the fraction of translationally immobilized dyes increased with increasing crosslinking, and at the last stage both motions stopped.

  19. Systematic study of the chemical ordering in bimetallic Gold-Gold nanoparticles and the adsorption process of methyl thiol molecules on Gold-55 clusters

    NASA Astrophysics Data System (ADS)

    Barron-Escobar, Hector

    In this thesis we have investigated the structural evolution and their effect on the electronic and magnetic properties of bimetallic Au-Ag nanoalloys when the chemical ordering takes place, as well as the study of the adsorption of methyl-thiol molecules on Au55 cluster by using density functional theory (DFT) calculations within the generalized gradient approximation (GGA) as implemented in the SIESTA code. From different highly symmetric geometries we explored the structural evolution of all possible non-equivalent configurations at different Au-Ag concentrations for bimetallic nanoparticles (NPs) of 4, 6, 7 and 13 atoms. The most favorable structures for each cluster were obtained comparing their energetic stability through the calculation of their excess energy, linking the structure with specific features of their HOMO-LUMO gap end their total spin as the mixing takes place in each cluster. We found structural transitions from tri-dimensional geometries into planar as well as high spin values for tri-dimensional clusters up to 7 atoms. Distorted structures were obtained in almost all the 13-atom clusters. This has an important impact in their electronic and magnetic properties since the distortion highly determines the HOMO-LUMO gap and the total spin values. From all the 13-atom clusters, the most stable structures were the decahedra and the buckled bi-planar (BBP). We have also investigated the adsorption process of methyl-thiol molecules on Au55 NPs by calculating the adsorption energy for different trial configurations of SCH3-Au 55 system. Different adsorption modes were considered using the Ih symmetry of the Au cluster and taking into account the molecule orientation, as well as the rotation of the CH3 group of the molecule. Upon the adsorption we found that the molecule prefers to be adsorbed in the bridge sites, independently of their initial configuration. The atomic arrangement of the Au cluster as well as the bond lengths between Au atoms and S

  20. iSBatch: a batch-processing platform for data analysis and exploration of live-cell single-molecule microscopy images and other hierarchical datasets.

    PubMed

    Caldas, Victor E A; Punter, Christiaan M; Ghodke, Harshad; Robinson, Andrew; van Oijen, Antoine M

    2015-10-01

    Recent technical advances have made it possible to visualize single molecules inside live cells. Microscopes with single-molecule sensitivity enable the imaging of low-abundance proteins, allowing for a quantitative characterization of molecular properties. Such data sets contain information on a wide spectrum of important molecular properties, with different aspects highlighted in different imaging strategies. The time-lapsed acquisition of images provides information on protein dynamics over long time scales, giving insight into expression dynamics and localization properties. Rapid burst imaging reveals properties of individual molecules in real-time, informing on their diffusion characteristics, binding dynamics and stoichiometries within complexes. This richness of information, however, adds significant complexity to analysis protocols. In general, large datasets of images must be collected and processed in order to produce statistically robust results and identify rare events. More importantly, as live-cell single-molecule measurements remain on the cutting edge of imaging, few protocols for analysis have been established and thus analysis strategies often need to be explored for each individual scenario. Existing analysis packages are geared towards either single-cell imaging data or in vitro single-molecule data and typically operate with highly specific algorithms developed for particular situations. Our tool, iSBatch, instead allows users to exploit the inherent flexibility of the popular open-source package ImageJ, providing a hierarchical framework in which existing plugins or custom macros may be executed over entire datasets or portions thereof. This strategy affords users freedom to explore new analysis protocols within large imaging datasets, while maintaining hierarchical relationships between experiments, samples, fields of view, cells, and individual molecules.

  1. The Importance of End Groups for Solution-Processed Small-Molecule Bulk-Heterojunction Photovoltaic Cells.

    PubMed

    Duan, Ruomeng; Cui, Yong; Zhao, Yanfei; Li, Chen; Chen, Long; Hou, Jianhui; Wagner, Manfred; Baumgarten, Martin; He, Chang; Müllen, Klaus

    2016-05-10

    End groups in small-molecule photovoltaic materials are important owing to their strong influence on molecular stability, solubility, energy levels, and aggregation behaviors. In this work, a series of donor-acceptor pentads (D2 -A-D1 -A-D2 ) were designed and synthesized, aiming to investigate the effect of the end groups on the materials properties and photovoltaic device performance. These molecules share identical central A-D1 -A triads (with benzodithiophene as D1 and 6-carbonyl-thieno[3,4-b]thiophene as A), but with various D2 end groups composed of alkyl-substituted thiophene (T), thieno[3,2-b]thiophene (TT), and 2,2'-bithiophene (BT). The results indicate a relationship between conjugated segment/alkyl chain length of the end groups and the photovoltaic performance, which contributes to the evolving molecular design principles for high efficiency organic solar cells. PMID:27008919

  2. The Importance of End Groups for Solution-Processed Small-Molecule Bulk-Heterojunction Photovoltaic Cells.

    PubMed

    Duan, Ruomeng; Cui, Yong; Zhao, Yanfei; Li, Chen; Chen, Long; Hou, Jianhui; Wagner, Manfred; Baumgarten, Martin; He, Chang; Müllen, Klaus

    2016-05-10

    End groups in small-molecule photovoltaic materials are important owing to their strong influence on molecular stability, solubility, energy levels, and aggregation behaviors. In this work, a series of donor-acceptor pentads (D2 -A-D1 -A-D2 ) were designed and synthesized, aiming to investigate the effect of the end groups on the materials properties and photovoltaic device performance. These molecules share identical central A-D1 -A triads (with benzodithiophene as D1 and 6-carbonyl-thieno[3,4-b]thiophene as A), but with various D2 end groups composed of alkyl-substituted thiophene (T), thieno[3,2-b]thiophene (TT), and 2,2'-bithiophene (BT). The results indicate a relationship between conjugated segment/alkyl chain length of the end groups and the photovoltaic performance, which contributes to the evolving molecular design principles for high efficiency organic solar cells.

  3. Influence of the charge carrier tunneling processes on the recombination dynamics in single lateral quantum dot molecules

    NASA Astrophysics Data System (ADS)

    Hermannstädter, C.; Beirne, G. J.; Witzany, M.; Heldmaier, M.; Peng, J.; Bester, G.; Wang, L.; Rastelli, A.; Schmidt, O. G.; Michler, P.

    2010-08-01

    We report on the charge carrier dynamics in single lateral quantum dot molecules and the effect of an applied electric field on the molecular states. Controllable electron tunneling manifests itself in a deviation from the typical excitonic decay behavior in dot molecules. It results in a faster population decay and can be strongly influenced by the tuning electric field and intermolecular Coulomb energies. A rate equation model is developed and compared to the experimental data to gain more insight into the charge transfer and tunneling mechanisms. Nonresonant (phonon-mediated) electron tunneling which changes the molecular exciton character from direct to indirect, and vice versa, is found to be the dominant tunable decay mechanism of excitons besides radiative recombination.

  4. Semiannually alternating exchange of intermediate waters east of the Philippines

    NASA Astrophysics Data System (ADS)

    Wang, Fan; Song, Lina; Li, Yuanlong; Liu, Chuanyu; Wang, Jianing; Lin, Pengfei; Yang, Guang; Zhao, Jun; Diao, Xinyuan; Zhang, Dongxiao; Hu, Dunxin

    2016-07-01

    Intermediate water exchange in the northwest tropical Pacific is explored with the temperature, salinity, and current measurements of a mooring system deployed at 8°N, 127.05°E during 2010-2014. For the first time, prominent semiannual variability (SAV; with the maximum power at ~ 187 days) of subthermocline meridional flow along the Mindanao coast is revealed. A significant correlation between meridional flow and salinity is found at intermediate depths. This provides direct evidence for the alternating transports of South Pacific and North Pacific Intermediate Waters by northward and southward undercurrents, respectively. Further analysis with an eddy-resolving ocean general circulation model demonstrates that the SAV is generated locally near the western boundary, manifesting as large-scale subthermocline recirculation and leading to alternating northward and southward flows near the Mindanao coast, which plays an efficient role in the intermediate water exchange of the northwest tropical Pacific. Mechanisms underlying the observed SAV are discussed.

  5. MODIS Science Team Member Semi-annual Report

    NASA Technical Reports Server (NTRS)

    Vermote, Eric; ElSaleous, Nazmi; Fisher, Paul; Karakos, Damianos; Ray, James; Vermeulen, Anne

    1998-01-01

    This paper presents a semi-annual report of the MODerate resolution imaging Spectroradiometer (MODIS) Science Team Members. The most important activities undertaken during this reporting period are the following: 1) Versions 2.1 and 2.2 surface reflectance L2/L3 DAAC/SDST delivery; 2) Version 2.0 1km and 250m VI product delivery (assist Arizona); 3) Version 2.1 surface reflectance L2 testing; 4) Land Synthetic data set generator improvements; 5) QA; 6) Surface reflectance error budget generation (SWAMP request); 7) SCF Hardware; 8) Aerosol transport modeling; 9) Aerosol optical depth retrieval from AVHRR data; 10) Aerosol characteristics retrieval from SeaWIFS/AVHRR fusioned data; 11) Validation activities; 12) Aerosol climatology; and 13) 6S code. The report includes summaries of the topics above.

  6. Semiannual report to Congress, October 1, 1994--March 31, 1995

    SciTech Connect

    1995-04-01

    The Office of Inspector General Semiannual Report to the Congress covers the period October 1, 1994, through March 31, 1995. The report summarizes significant audit, inspection and investigative accomplishments for the reporting period, a large number of which facilitated Department management`s efforts to improve management controls and ensure efficient and effective operation. Narratives of the most significant reports are grouped by six primary performance measures: (1) Recommendations accepted by management, (2) Audit/inspection savings, recoveries, and funds identified for better use, (3) Legislative/regulatory compliance to recommendations, (4) Positive impacts on the Department after implementation of recommendations, (5) Complaints resolved, and (6) Investigation recoveries, fines, and funds identified for better use.

  7. Isotope Separation and Advanced Manufacturing Technology. ISAM semiannual report, Volume 3, Number 1, October 1993--March 1994

    SciTech Connect

    Carpenter, J.; Kan, T.

    1994-10-01

    This is the fourth issue of a semiannual report for the Isotope Separation and Advanced Materials Manufacturing (ISAM) Technology Program at Lawrence Livermore National Laboratory. Primary objectives include: (I) the Uranium Atomic Vapor Laser Isotope Separation (UAVLIS) process, which is being developed and prepared for deployment as an advanced uranium enrichment capability; (II) Advanced manufacturing technologies, which include industrial laser and E-beam material processing and new manufacturing technologies for uranium, plutonium, and other strategically important materials in support of DOE and other national applications. This report features progress in the ISAM Program from October 1993 through March 1994. Selected papers were indexed separately for inclusion in the Energy Science and Technology Database.

  8. Semiannual progress report, April - September 1991

    NASA Technical Reports Server (NTRS)

    1991-01-01

    Research conducted during the past year in the climate and modeling programs has concentrated on the development of appropriate atmospheric and upper ocean models, and preliminary applications of these models. Principal models are a one-dimensional radiative-convective model, a three dimensional global climate model, and an upper ocean model. Principal applications have been the study of the impact of CO2, aerosols, and the solar constant on climate. Progress was made in the 3-D model development towards physically realistic treatment of these processes. In particular, a map of soil classifications on 1 degree by 1 degree resolution has now been digitized, and soil properties have been assigned to each soil type. Using this information about soil properties, a method has been developed to simulate the hydraulic behavior of the soils of the world. This improved treatment of soil hydrology, together with the seasonally varying vegetation cover, will provide a more realistic study of the role of the terrestrial biota in climate change. A new version of the climate model was created which follows the isotopes of water and sources of water throughout the planet.

  9. [Endothelial cell adhesion molecules].

    PubMed

    Ivanov, A N; Norkin, I A; Puchin'ian, D M; Shirokov, V Iu; Zhdanova, O Iu

    2014-01-01

    The review presents current data concerning the functional role of endothelial cell adhesion molecules belonging to different structural families: integrins, selectins, cadherins, and the immunoglobulin super-family. In this manuscript the regulatory mechanisms and factors of adhesion molecules expression and distribution on the surface of endothelial cells are discussed. The data presented reveal the importance of adhesion molecules in the regulation of structural and functional state of endothelial cells in normal conditions and in pathology. Particular attention is paid to the importance of these molecules in the processes of physiological and pathological angiogenesis, regulation of permeability of the endothelial barrier and cell transmigration.

  10. CO2 annual and semiannual cycles from multiple satellite retrievals and models

    NASA Astrophysics Data System (ADS)

    Jiang, Xun; Crisp, David; Olsen, Edward T.; Kulawik, Susan S.; Miller, Charles E.; Pagano, Thomas S.; Liang, Maochang; Yung, Yuk L.

    2016-02-01

    Satellite CO2 retrievals from the Greenhouse gases Observing SATellite (GOSAT), Atmospheric Infrared Sounder (AIRS), and Tropospheric Emission Spectrometer (TES) and in situ measurements from the National Oceanic and Atmospheric Administration - Earth System Research Laboratory (NOAA-ESRL) Surface CO2 and Total Carbon Column Observing Network (TCCON) are utilized to explore the CO2 variability at different altitudes. A multiple regression method is used to calculate the CO2 annual cycle and semiannual cycle amplitudes from different data sets. The CO2 annual cycle and semiannual cycle amplitudes for GOSAT XCO2 and TCCON XCO2 are consistent but smaller than those seen in the NOAA-ESRL surface data. The CO2 annual and semiannual cycles are smallest in the AIRS midtropospheric CO2 compared with other data sets in the Northern Hemisphere. The amplitudes for the CO2 annual cycle and semiannual cycle from GOSAT, TES, and AIRS CO2 are small and comparable to each other in the Southern Hemisphere. Similar regression analysis is applied to the Model for OZone And Related chemical Tracers-2 and CarbonTracker model CO2. The convolved model CO2 annual cycle and semiannual cycle amplitudes are similar to those from the satellite CO2 retrievals, although the models tend to underestimate the CO2 seasonal cycle amplitudes in the Northern Hemisphere midlatitudes and underestimate the CO2 semiannual cycle amplitudes in the high latitudes. These results can be used to better understand the vertical structures for the CO2 annual cycle and semiannual cycle and help identify deficiencies in the models, which are very important for the carbon budget study.

  11. Differential expression of melanoma-associated antigens and molecules involved in antigen processing and presentation in three cell lines established from a single patient.

    PubMed

    Kovalcsik, Edit; John, Justin; Turner, Matthew; Birchall, Lindsay; Sage, Deborah; Whittle, Robert; Dalgleish, Angus; Pandha, Hardev

    2004-12-01

    Tumour cells are able to evade the immune system by using several 'escape mechanisms'. Downregulation of molecules involved in the processing and presentation of self-antigens has been reported. However, these adaptations have not been compared in metastases in different anatomical locations but derived from a single patient. We investigated three melanoma cell lines--MJT1 from the parietal lobe of the brain, MJT3 from the cerebellum and MJT5 from the left side of the neck--established from biopsies excised from a 45 year old female patient. Although human leukocyte antigen (HLA) class I was detected in all three cell lines by flow cytometry using an anti-HLA monomorphic antibody, further serological analysis demonstrated HLA B38 loss in all three cell lines, HLA B7 downregulation in MJT5 (skin metastases) and B7 loss in MJT3 and MJT1 (brain metastases) compared with the HLA type of the patient's normal autologous lymphocytes. Interferon-gamma (IFNgamma) treatment increased the expression of HLA class I and transporters associated with antigen processing 1 (TAP1) in all three cell lines. De novo HLA class II molecule expression was observed after IFNgamma treatment in MJT3 and MJT5. Western blot and reverse transcription-polymerase chain reaction results revealed heterogeneity of melanoma-associated antigen (MAA) expression in the cell lines: MJT3 cells expressed higher levels of MAAs than the other two cell lines. In conclusion, this study has demonstrated that three metastatic lesions from a single patient can have differential expression of molecules involved in antigen processing (TAP1) and presentation (HLA I and II), but that expression of these molecules is modulated by IFNgamma to a similar degree in all cell lines. In contrast, the downregulation of expression of specific MAAs between the three cell lines was unaffected by the addition of IFNgamma.

  12. Of Molecules and Models.

    ERIC Educational Resources Information Center

    Brinner, Bonnie

    1992-01-01

    Presents an activity in which models help students visualize both the DNA process and transcription. After constructing DNA, RNA messenger, and RNA transfer molecules; students model cells, protein synthesis, codons, and RNA movement. (MDH)

  13. A spray-coating process for highly conductive silver nanowire networks as the transparent top-electrode for small molecule organic photovoltaics.

    PubMed

    Selzer, Franz; Weiss, Nelli; Kneppe, David; Bormann, Ludwig; Sachse, Christoph; Gaponik, Nikolai; Eychmüller, Alexander; Leo, Karl; Müller-Meskamp, Lars

    2015-02-14

    We present a novel top-electrode spray-coating process for the solution-based deposition of silver nanowires (AgNWs) onto vacuum-processed small molecule organic electronic solar cells. The process is compatible with organic light emitting diodes (OLEDs) and organic light emitting thin film transistors (OLETs) as well. By modifying commonly synthesized AgNWs with a perfluorinated methacrylate, we are able to disperse these wires in a highly fluorinated solvent. This solvent does not dissolve most organic materials, enabling a top spray-coating process for sensitive small molecule and polymer-based devices. The optimized preparation of the novel AgNW dispersion and spray-coating at only 30 °C leads to high performance electrodes directly after the deposition, exhibiting a sheet resistance of 10.0 Ω □(-1) at 87.4% transparency (80.0% with substrate). By spraying our novel AgNW dispersion in air onto the vacuum-processed organic p-i-n type solar cells, we obtain working solar cells with a power conversion efficiency (PCE) of 1.23%, compared to the air exposed reference devices employing thermally evaporated thin metal layers as the top-electrode.

  14. In situ study of the state of lysozyme molecules at the very early stage of the crystallization process by small-angle X-ray scattering

    NASA Astrophysics Data System (ADS)

    Marchenkova, M. A.; Volkov, V. V.; Blagov, A. E.; Dyakova, Yu. A.; Ilina, K. B.; Tereschenko, E. Yu.; Timofeev, V. I.; Pisarevsky, Yu. V.; Kovalchuk, M. V.

    2016-01-01

    The molecular state of hen egg white lysozyme in solution has been studied by small-angle X-ray scattering (SAXS) combined with molecular simulation. The addition of a precipitant is shown to change the state of the protein molecules in solution. The SAXS data were processed using the constructed models of different oligomers. Under the crystallization conditions, lysozyme is shown to be present in solution as monomers (96.0%), dimers (1.9%), and octamers (2.1%), whereas tetramers and hexamers are not found. The modeled structure of the octamer is not consistent with the commonly accepted unit cell containing eight lysozyme molecules. Meanwhile, the modeled octamers are well-fitted to the crystal structure and can serve as building blocks in the course of crystal growth.

  15. Symmetry and coplanarity of organic molecules affect their packing and photovoltaic properties in solution-processed solar cells.

    PubMed

    Lan, Shang-Che; Raghunath, Putikam; Lu, Yueh-Hsin; Wang, Yi-Chien; Lin, Shu-Wei; Liu, Chih-Ming; Jiang, Jian-Ming; Lin, Ming-Chang; Wei, Kung-Hwa

    2014-06-25

    In this study we synthesized three acceptor-donor-acceptor (A-D-A) organic molecules, TB3t-BT, TB3t-BTT, and TB3t-BDT, comprising 2,2'-bithiophene (BT), benzo[1,2-b:3,4-b':5,6-d″]trithiophene (BTT), and benzo[1,2-b;4,5-b']dithiophene (BDT) units, respectively, as central cores (donors), terthiophene (3t) as π-conjugated spacers, and thiobarbituric acid (TB) units as acceptors. These molecules display different degrees of coplanarity as evidenced by the differences in dihedral angles calculated from density functional theory. By using differential scanning calorimetry and X-ray diffractions for probing their crystallization characteristics and molecular packing in active layers, we found that the symmetry and coplanarity of molecules would significantly affect the melting/crystallization behavior and the formation of crystalline domains in the blend film with fullerene, PC61BM. TB3t-BT and TB3t-BDT, which each possess an inversion center and display high crystallinity in their pristine state, but they have different driving forces in crystallization, presumably because of different degrees of coplanarity. On the other hand, the asymmetrical TB3t-BTT behaved as an amorphous material even though it possesses a coplanar structure. Among our tested systems, the device comprising as-spun TB3t-BDT/PC61BM (6:4, w/w) active layer featured crystalline domains and displayed the highest power conversion efficiency (PCE) of 4.1%. In contrast, the as-spun TB3t-BT/PC61BM (6:4, w/w) active layer showed well-mixed morphology and with a device PCE of 0.2%; it increased to 3.9% after annealing the active layer at 150 °C for 15 min. As for TB3t-BTT, it required a higher content of fullerene in the TB3t-BTT/PC61BM (4:6, w/w) active layer to optimize its device PCE to 1.6%.

  16. Semi-annual technical report, September 30, 1999 - March 31, 2000

    SciTech Connect

    Schumacher, Dorin

    2000-04-01

    The Consortium for Plant Biotechnology Research, Inc. (CPBR) continues to operate according to objectives outlined in the proposal funded through the cooperative agreement. The italicized objectives below are addressed in this report, which covers the period September 30,1999 through March 31, 2000. (1) Update the research agenda using information obtained from member companies. (2) Identify and implement research projects that are deemed by industrial, scientific, and sponsoring agency evaluation to address significantly the problems and future of U.S. energy resources and that are relevant to the Department of Energy's mission. Specifically: (1) Announce research grants competition through a Request for Preproposals. (2) Conduct a dual-stage review process: Stage one--industrial and DOE review of preproposals; and Stage two--peer review, scientific consultants' review, DOE review of full proposals and Project Recommendation Committee evaluation and recommendation for funding. (3) Board of Directors approval of recommended awards. (4) Conduct ongoing project management. (5) Obtain semiannual, annual and final reports for evaluation of research goals and technology transfer. (6) Present reports to DOE.

  17. Advanced Researech and Technology Development fossil energy materials program: Semiannual progress report for the period ending September 30, 1988

    SciTech Connect

    Not Available

    1989-01-01

    The objective of the ARandTD Fossil Energy Materials Program is to conduct research and development on materials for fossil energy applications with a focus on the longer-term and generic needs of the various fossil fuel technologies. The program includes research aimed toward a better understanding of materials behavior in fossil energy environments and the development of new materials capable of substantial enhancement of plant operations and reliability. The ORNL Fossil Energy Materials Program Office compiles and issues this combined semiannual progress report from camera-ready copies submitted by each of the participating subcontractor organizations. This report of activities on the program is organized in accordance with a work breakdown structure in which projects are organized according to materials research thrust areas. These areas are (1) Structural Ceramics, (2) Alloy Development and Mechanical Properties, (3) Corrosion and Erosion of Alloys, and (4) Assessments and Technology Transfer. Individual projects are processed separately for the data bases.

  18. Non-adiabatic processes in the charge transfer reaction of O{sub 2} molecules with potassium surfaces without dissociation

    SciTech Connect

    Krix, David; Nienhaus, Hermann

    2014-08-21

    Thin potassium films grown on Si(001) substrates are used to measure internal chemicurrents and the external emission of exoelectrons simultaneously during adsorption of molecular oxygen on K surfaces at 120 K. The experiments clarify the dynamics of electronic excitations at a simple metal with a narrow valence band. X-ray photoemission reveals that for exposures below 5 L almost exclusively peroxide K{sub 2}O{sub 2} is formed, i.e., no dissociation of the molecule occurs during interaction. Still a significant chemicurrent and a delayed exoelectron emission are detected due to a rapid injection of unoccupied molecular levels below the Fermi level. Since the valence band width of potassium is approximately equal to the potassium work function (2.4 eV) the underlying mechanism of exoemission is an Auger relaxation whereas chemicurrents are detected after resonant charge transfer from the metal valence band into the injected level. The change of the chemicurrent and exoemission efficiencies with oxygen coverage can be deduced from the kinetics of the reaction and the recorded internal and external emission currents traces. It is shown that the non-adiabaticity of the reaction increases with coverage due to a reduction of the electronic density of states at the surface while the work function does not vary significantly. Therefore, the peroxide formation is one of the first reaction systems which exhibits varying non-adiabaticity and efficiencies during the reaction. Non-adiabatic calculations based on model Hamiltonians and density functional theory support the picture of chemicurrent generation and explain the rapid injection of hot hole states by an intramolecular motion, i.e., the expansion of the oxygen molecule on the timescale of a quarter of a vibrational period.

  19. Characterization of the Antigen Processing Machinery and Endogenous Peptide Presentation of a Bat MHC Class I Molecule.

    PubMed

    Wynne, James W; Woon, Amanda P; Dudek, Nadine L; Croft, Nathan P; Ng, Justin H J; Baker, Michelle L; Wang, Lin-Fa; Purcell, Anthony W

    2016-06-01

    Bats are a major reservoir of emerging and re-emerging infectious diseases, including severe acute respiratory syndrome-like coronaviruses, henipaviruses, and Ebola virus. Although highly pathogenic to their spillover hosts, bats harbor these viruses, and a large number of other viruses, with little or no clinical signs of disease. How bats asymptomatically coexist with these viruses is unknown. In particular, little is known about bat adaptive immunity, and the presence of functional MHC molecules is mostly inferred from recently described genomes. In this study, we used an affinity purification/mass spectrometry approach to demonstrate that a bat MHC class I molecule, Ptal-N*01:01, binds antigenic peptides and associates with peptide-loading complex components. We identified several bat MHC class I-binding partners, including calnexin, calreticulin, protein disulfide isomerase A3, tapasin, TAP1, and TAP2. Additionally, endogenous peptide ligands isolated from Ptal-N*01:01 displayed a relatively broad length distribution and an unusual preference for a C-terminal proline residue. Finally, we demonstrate that this preference for C-terminal proline residues was observed in Hendra virus-derived peptides presented by Ptal-N*01:01 on the surface of infected cells. To our knowledge, this is the first study to identify endogenous and viral MHC class I ligands for any bat species and, as such, provides an important avenue for monitoring and development of vaccines against major bat-borne viruses both in the reservoir and spillover hosts. Additionally, it will provide a foundation to understand the role of adaptive immunity in bat antiviral responses. PMID:27183594

  20. NEUTRON MULTIPLICITY AND ACTIVE WELL NEUTRON COINCIDENCE VERIFICATION MEASUREMENTS PERFORMED FOR MARCH 2009 SEMI-ANNUAL DOE INVENTORY

    SciTech Connect

    Dewberry, R.; Ayers, J.; Tietze, F.; Klapper, K.

    2010-02-05

    The Analytical Development (AD) Section field nuclear measurement group performed six 'best available technique' verification measurements to satisfy a DOE requirement instituted for the March 2009 semi-annual inventory. The requirement of (1) yielded the need for SRNL Research Operations Department Material Control & Accountability (MC&A) group to measure the Pu content of five items and the highly enrich uranium (HEU) content of two. No 14Q-qualified measurement equipment was available to satisfy the requirement. The AD field nuclear group has routinely performed the required Confirmatory Measurements for the semi-annual inventories for fifteen years using sodium iodide and high purity germanium (HpGe) {gamma}-ray pulse height analysis nondestructive assay (NDA) instruments. With appropriate {gamma}-ray acquisition modeling, the HpGe spectrometers can be used to perform verification-type quantitative assay for Pu-isotopics and HEU content. The AD nuclear NDA group is widely experienced with this type of measurement and reports content for these species in requested process control, MC&A booking, and holdup measurements assays Site-wide. However none of the AD HpGe {gamma}-ray spectrometers have been 14Q-qualified, and the requirement of reference 1 specifically excluded a {gamma}-ray PHA measurement from those it would accept for the required verification measurements. The requirement of reference 1 was a new requirement for which the Savannah River National Laboratory (SRNL) Research Operations Department (ROD) MC&A group was unprepared. The criteria for exemption from verification were: (1) isotope content below 50 grams; (2) intrinsically tamper indicating or TID sealed items which contain a Category IV quantity of material; (3) assembled components; and (4) laboratory samples. Therefore all (SRNL) Material Balance Area (MBA) items with greater than 50 grams total Pu or greater than 50 grams HEU were subject to a verification measurement. The pass

  1. Mobius Molecules

    ERIC Educational Resources Information Center

    Eckert, J. M.

    1973-01-01

    Discusses formation of chemical molecules via Mobius strip intermediates, and concludes that many special physics-chemical properties of the fully closed circular form (1) of polyoma DNA are explainable by this topological feature. (CC)

  2. Interstellar Molecules

    ERIC Educational Resources Information Center

    Solomon, Philip M.

    1973-01-01

    Radioastronomy reveals that clouds between the stars, once believed to consist of simple atoms, contain molecules as complex as seven atoms and may be the most massive objects in our Galaxy. (Author/DF)

  3. Modeling Molecules

    NASA Technical Reports Server (NTRS)

    2000-01-01

    The molecule modeling method known as Multibody Order (N) Dynamics, or MBO(N)D, was developed by Moldyn, Inc. at Goddard Space Flight Center through funding provided by the SBIR program. The software can model the dynamics of molecules through technology which stimulates low-frequency molecular motions and properties, such as movements among a molecule's constituent parts. With MBO(N)D, a molecule is substructured into a set of interconnected rigid and flexible bodies. These bodies replace the computation burden of mapping individual atoms. Moldyn's technology cuts computation time while increasing accuracy. The MBO(N)D technology is available as Insight II 97.0 from Molecular Simulations, Inc. Currently the technology is used to account for forces on spacecraft parts and to perform molecular analyses for pharmaceutical purposes. It permits the solution of molecular dynamics problems on a moderate workstation, as opposed to on a supercomputer.

  4. Enumerating molecules.

    SciTech Connect

    Visco, Donald Patrick, Jr.; Faulon, Jean-Loup Michel; Roe, Diana C.

    2004-04-01

    This report is a comprehensive review of the field of molecular enumeration from early isomer counting theories to evolutionary algorithms that design molecules in silico. The core of the review is a detail account on how molecules are counted, enumerated, and sampled. The practical applications of molecular enumeration are also reviewed for chemical information, structure elucidation, molecular design, and combinatorial library design purposes. This review is to appear as a chapter in Reviews in Computational Chemistry volume 21 edited by Kenny B. Lipkowitz.

  5. Antigen processing by epidermal Langerhans cells correlates with the level of biosynthesis of major histocompatibility complex class II molecules and expression of invariant chain

    PubMed Central

    1990-01-01

    Two prior studies with a small number of T cell lines have shown that the presentation of native protein antigens by epidermal Langerhans cells (LC) is regulated. When freshly isolated, LC are efficient antigen-presenting cells (APC), but after a period of culture LC are inefficient or even inactive. The deficit in culture seems to be a selective loss in antigen processing, since cultured LC are otherwise rich in major histocompatibility complex (MHC) class II products and are active APC for alloantigens and mitogens, which do not require processing. We have extended the analysis by studying presentation to bulk populations of primed lymph node and a T-T hybrid. Only freshly isolated LC can be pulsed with the protein antigens myoglobin and conalbumin, but once pulsed, antigen is retained in an immunogenic form for at least 2 d. The acquisition of antigen, presumably as MHC-peptide complexes, is inhibited if the fresh LC are exposed to foreign protein in the presence of chloroquine or cycloheximide. The latter, in contrast, improves the efficacy of antigen pulsing in anti-Ig- stimulated B blasts. In additional studies of mechanism, we noted that both fresh and cultured LC endocytose similar amounts of an antigen, rhodamineovalbumin, into perinuclear granules. However, freshly isolated LC synthesize high levels class II MHC molecules and express higher amounts of the class II-associated invariant chain. Fresh LC are at least 5-10 times more active than many other cells types in the level of biosynthesis of MHC class II products. These findings provide a physiologic model in which newly synthesized MHC class II molecules appear to be the principal vehicle for effective antigen processing by APC of the dendritic cell lineage. Another APC, the B lymphoblast, does not appear to require newly synthesized MHC class II molecules for presentation. PMID:2121888

  6. Development of a Sample Processing System (SPS) for the in situ search of organic compounds on Mars : application to the Mars Organic Molecule Analyzer (MOMA) experiment

    NASA Astrophysics Data System (ADS)

    Buch, A.; Sternberg, R.; Garnier, C.; Fressinet, C.; Szopa, C.; El Bekri, J.; Coll, P.; Rodier, C.; Raulin, F.; Goesmann, F.

    2008-09-01

    The search for past or present life signs is one of the primary goals of the future Mars exploratory missions. With this aim the Mars Organic Molecule Analyzer (MOMA) module of the ExoMars 2013 next coming European space mission is designed to the in situ analysis, in the Martian soil, of organic molecules of exobiological interest such as amino acids, carboxylic acids, nucleobases or polycyclic aromatic hydrocarbons (PAHs). In the frame of the MOMA experiment we have been developing a Sample Processing System (SPS) compatible with gas chromatography (GC) analysis. The main goal of SPS is to allow the extraction and the gas chromatography separation of the refractory organic compounds from a solid matrix at trace level within space compatible operating conditions. The SPS is a mini-reactor, containing the solid sample (~500mg), able to increase (or decrease) the internal temperature from 20 to 500 °C within 13 sec. The extraction step is therefore performed by using thermodesorption, the best yield of extraction being obtained at 300°C for 10 to 20 min. It has to be noticed that the temperature could be increased up to 500°C without a significant lost of efficiency if the heating run time is kept below 3 min. After the thermodesorption the chemical derivatization of the extracted compounds is performed directly on the soil with a mixture of MTBSTFA and DMF [buch et al.]. By decreasing the polarity of the target molecules, this step allows their volatilization at a temperature below 250°C without any chemical degradation. Once derivatized, the targeted volatile molecules are transferred through a heated transfer line in the gas chromatograph coupled with a mass spectrometer for the detection. The SPS is a "one step/one pot" sample preparation system which should allow the MOMA experiment to detect the refractory molecules absorbed in the Martian soil at a detection limit below the ppb level. A. Buch, R. Sternberg, C. Szopa, C. Freissinet, C. Garnier, J. El Bekri

  7. Molecular design and downstream processing of turoctocog alfa (NovoEight), a B-domain truncated factor VIII molecule.

    PubMed

    Ahmadian, Haleh; Hansen, Ernst B; Faber, Johan H; Sejergaard, Lars; Karlsson, Johan; Bolt, Gert; Hansen, Jens J; Thim, Lars

    2016-07-01

    Turoctocog alfa (NovoEight) is a third-generation recombinant factor VIII (rFVIII) with a truncated B-domain that is manufactured in Chinese hamster ovary cells. No human or animal-derived materials are used in the process. The aim of this study is to describe the molecular design and purification process for turoctocog alfa. A five-step purification process is applied to turoctocog alfa: protein capture on mixed-mode resin; immunoaffinity chromatography using a unique, recombinantly produced anti-FVIII mAb; anion exchange chromatography; nanofiltration and size exclusion chromatography. This process enabled reduction of impurities such as host cell proteins (HCPs) and high molecular weight proteins (HMWPs) to a very low level. The immunoaffinity step is very important for the removal of FVIII-related degradation products. Manufacturing scale data shown in this article confirmed the robustness of the purification process and a reliable and consistent reduction of the impurities. The contribution of each step to the final product purity is described and shown for three manufacturing batches. Turoctocog alfa, a third-generation B-domain truncated rFVIII product is manufactured in Chinese hamster ovary cells without the use of animal or human-derived proteins. The five-step purification process results in a homogenous, highly purified rFVIII product.

  8. Encapsulation of protein molecules in transparent porous silica matrices via an aqueous colloidal sol-gel process

    SciTech Connect

    Liu, D.M.; Chen, I.W.

    1999-12-10

    Encapsulation of several biologically important proteins, cytochrome c, catalase, myoglobin, and hemoglobin, into transparent porous silica matrices by an aqueous colloidal sol-gel process that requires no alcohol is reported. Optical characterization indicates a successful retention of protein conformation after encapsulation. The conformation retention is strongly correlated to both the rate of gelation and the subsequent drying speed. Using hemoglobin as a model protein, a higher colloidal solid concentration and a lower synthesis pH were found, both causing faster gelation, resulting in a better retention of conformation. Hemoglobin encapsulated in a thin film, which dries faster, also showed a better retention than in the bulk. This is attributed to the fact that when a protein is isolated, and especially when it is confined to a space close to its own dimensions, conformational changes are sterically hindered, hence the structural stability. Enzymatic activity of bovine liver catalase was also monitored and showed a remarkable improvement when encapsulated using the aqueous colloidal process, compared to using the conventional alkoxide-based process. Thus, the aqueous colloidal sol-gel process offers a promising alternative to the conventional sol-gel process for encapsulating biomolecules into transparent, porous matrices.

  9. A spray-coating process for highly conductive silver nanowire networks as the transparent top-electrode for small molecule organic photovoltaics

    NASA Astrophysics Data System (ADS)

    Selzer, Franz; Weiß, Nelli; Kneppe, David; Bormann, Ludwig; Sachse, Christoph; Gaponik, Nikolai; Eychmüller, Alexander; Leo, Karl; Müller-Meskamp, Lars

    2015-01-01

    We present a novel top-electrode spray-coating process for the solution-based deposition of silver nanowires (AgNWs) onto vacuum-processed small molecule organic electronic solar cells. The process is compatible with organic light emitting diodes (OLEDs) and organic light emitting thin film transistors (OLETs) as well. By modifying commonly synthesized AgNWs with a perfluorinated methacrylate, we are able to disperse these wires in a highly fluorinated solvent. This solvent does not dissolve most organic materials, enabling a top spray-coating process for sensitive small molecule and polymer-based devices. The optimized preparation of the novel AgNW dispersion and spray-coating at only 30 °C leads to high performance electrodes directly after the deposition, exhibiting a sheet resistance of 10.0 Ω □-1 at 87.4% transparency (80.0% with substrate). By spraying our novel AgNW dispersion in air onto the vacuum-processed organic p-i-n type solar cells, we obtain working solar cells with a power conversion efficiency (PCE) of 1.23%, compared to the air exposed reference devices employing thermally evaporated thin metal layers as the top-electrode.We present a novel top-electrode spray-coating process for the solution-based deposition of silver nanowires (AgNWs) onto vacuum-processed small molecule organic electronic solar cells. The process is compatible with organic light emitting diodes (OLEDs) and organic light emitting thin film transistors (OLETs) as well. By modifying commonly synthesized AgNWs with a perfluorinated methacrylate, we are able to disperse these wires in a highly fluorinated solvent. This solvent does not dissolve most organic materials, enabling a top spray-coating process for sensitive small molecule and polymer-based devices. The optimized preparation of the novel AgNW dispersion and spray-coating at only 30 °C leads to high performance electrodes directly after the deposition, exhibiting a sheet resistance of 10.0 Ω □-1 at 87

  10. 'Escentric' molecules.

    PubMed

    Schön, Geza

    2008-06-01

    Can a fragrance be revolutionary? In this commentary, the creation of two unusual, extravagant fine fragrances, 'escentric01' and 'molecule01', is described. In response to the fantasy components found in release notes of many recent perfume launches, both center around a single real fragrance raw material, the transparent woody aroma chemical 'Iso E Super' (1+2). The perfume 'escentric01' contains 65% of it, accompanied by Trisamber (3), red pepper, lime oil, incense and musks, while 'molecule01' consists exclusively of 'Iso E Super' (1+2). The elegant woody note lives here its own eccentric life--the revolution starts.

  11. Multiple Viral Ligands Naturally Presented by Different Class I Molecules in Transporter Antigen Processing-Deficient Vaccinia Virus-Infected Cells

    PubMed Central

    Lorente, Elena; Infantes, Susana; Barnea, Eilon; Beer, Ilan; García, Ruth; Lasala, Fátima; Jiménez, Mercedes; Vilches, Carlos; Lemonnier, François A.; Admon, Arie

    2012-01-01

    The transporter associated with antigen processing (TAP) delivers the viral proteolytic products generated by the proteasome in the cytosol to the endoplasmic reticulum lumen that are subsequently recognized by cytotoxic T lymphocytes (CTLs). However, several viral epitopes have been identified in TAP-deficient models. Using mass spectrometry to analyze complex human leukocyte antigen (HLA)-bound peptide pools isolated from large numbers of TAP-deficient vaccinia virus-infected cells, we identified 11 ligands naturally presented by four different HLA-A, HLA-B, and HLA-C class I molecules. Two of these ligands were presented by two different HLA class I alleles, and, as a result, 13 different HLA-peptide complexes were formed simultaneously in the same vaccinia virus-infected cells. In addition to the high-affinity ligands, one low-affinity peptide restricted by each of the HLA-A, HLA-B, and HLA-C class I molecules was identified. Both high- and low-affinity ligands generated long-term memory CTL responses to vaccinia virus in an HLA-A2-transgenic mouse model. The processing and presentation of two vaccinia virus-encoded HLA-A2-restricted antigens took place via proteasomal and nonproteasomal pathways, which were blocked in infected cells with chemical inhibitors specific for different subsets of metalloproteinases. These data have implications for the study of the effectiveness of early empirical vaccination with cowpox virus against smallpox disease. PMID:22031944

  12. New benzo[1,2-b:4,5-b']dithiophene-based small molecules containing alkoxyphenyl side chains for high efficiency solution-processed organic solar cells.

    PubMed

    Du, Zhengkun; Chen, Weichao; Wen, Shuguang; Qiao, Shanlin; Liu, Qian; Ouyang, Dan; Wang, Ning; Bao, Xichang; Yang, Renqiang

    2014-12-01

    A new acceptor-donor-acceptor (A-D-A) small molecule, namely, BDT-PO-DPP, based on the alkoxyphenyl (PO)-substituted benzo[1,2-b:4,5-b']dithiophene (BDT) derivative and the diketopyrrolopyrrole (DPP) unit was synthesized as an electron donor for solution-processed small-molecule organic solar cells (SMOSCs). BDT-PO-DPP exhibited good thermal stability, with a 5 % weight-lost temperature at 401 °C under a nitrogen atmosphere. BDT-PO-DPP exhibited a lower HOMO energy level of -5.25 eV and a weaker aggregation ability than alkoxy-substituted BDT-O-DPP. A bulk heterojunction SMOSC device based on BDT-PO-DPP and [6,6]-phenyl-C61 -butyric acid methyl ester was prepared, and it showed a power conversion efficiency up to 5.63% with a high open-circuit voltage of 0.83 V, a short circuit current density of 11.23 mA cm(-2) , and a fill factor of 60.37% by using 1,2-dichlorobenzene as the co-solvent after thermal annealing at 110 °C. The results indicate that the alkoxyphenyl-substituted BDT derivative is a promising electron-donor building block for constructing highly efficient solution-processed SMOSCs.

  13. The yeast dynein Dyn2-Pac11 complex is a dynein dimerization/processivity factor: structural and single-molecule characterization

    PubMed Central

    Rao, Lu; Romes, Erin M.; Nicholas, Matthew P.; Brenner, Sibylle; Tripathy, Ashutosh; Gennerich, Arne; Slep, Kevin C.

    2013-01-01

    Cytoplasmic dynein is the major microtubule minus end–directed motor. Although studies have probed the mechanism of the C-terminal motor domain, if and how dynein's N-terminal tail and the accessory chains it binds regulate motor activity remain to be determined. Here, we investigate the structure and function of the Saccharomyces cerevisiae dynein light (Dyn2) and intermediate (Pac11) chains in dynein heavy chain (Dyn1) movement. We present the crystal structure of a Dyn2-Pac11 complex, showing Dyn2-mediated Pac11 dimerization. To determine the molecular effects of Dyn2 and Pac11 on Dyn1 function, we generated dyn2Δ and dyn2Δpac11Δ strains and analyzed Dyn1 single-molecule motor activity. We find that the Dyn2-Pac11 complex promotes Dyn1 homodimerization and potentiates processivity. The absence of Dyn2 and Pac11 yields motors with decreased velocity, dramatically reduced processivity, increased monomerization, aggregation, and immobility as determined by single-molecule measurements. Deleting dyn2 significantly reduces Pac11-Dyn1 complex formation, yielding Dyn1 motors with activity similar to Dyn1 from the dyn2Δpac11Δ strain. Of interest, motor phenotypes resulting from Dyn2-Pac11 complex depletion bear similarity to a point mutation in the mammalian dynein N-terminal tail (Loa), highlighting this region as a conserved, regulatory motor element. PMID:23761070

  14. Transport and intracellular distribution of MHC class II molecules and associated invariant chain in normal and antigen-processing mutant cell lines.

    PubMed

    Riberdy, J M; Avva, R R; Geuze, H J; Cresswell, P

    1994-06-01

    We have compared the intracellular transport and subcellular distribution of MHC class II-invariant chain complexes in a wild-type HLA-DR3 homozygous cell line and a mutant cell line, T2.DR3. The latter has a defect in antigen processing and accumulates HLA-DR3 molecules associated with an invariant chain-derived peptide (CLIP) rather than the normal complement of peptides derived from endocytosed proteins. We find that in the wild-type cells, CLIP is transiently associated with HLA-DR3 molecules, suggesting that the peptide is a normal class II-associated intermediate generated during proteolysis of the invariant chain. In the mutant cell line proteolysis of the invariant chain is less efficient, and HLA-DR3/CLIP complexes are generated much more slowly. Examination of the mutant cell line by immunoelectronmicroscopy shows that class II-invariant chain complexes accumulate intracellularly in large acidic vesicles which contain lysosomal markers, including beta-hexosaminidase, cathepsin D, and the lysosomal membrane protein CD63. The markers in these vesicles are identical to those seen in the class II-containing vesicles (MIICs) seen in the wild-type cells but the morphology is drastically different. The vesicles in the mutant cells are endocytic, as measured by the internalization of BSA-gold conjugates. The implication of these findings for antigen processing in general and the nature of the mutation in particular are discussed.

  15. The yeast dynein Dyn2-Pac11 complex is a dynein dimerization/processivity factor: structural and single-molecule characterization.

    PubMed

    Rao, Lu; Romes, Erin M; Nicholas, Matthew P; Brenner, Sibylle; Tripathy, Ashutosh; Gennerich, Arne; Slep, Kevin C

    2013-08-01

    Cytoplasmic dynein is the major microtubule minus end-directed motor. Although studies have probed the mechanism of the C-terminal motor domain, if and how dynein's N-terminal tail and the accessory chains it binds regulate motor activity remain to be determined. Here, we investigate the structure and function of the Saccharomyces cerevisiae dynein light (Dyn2) and intermediate (Pac11) chains in dynein heavy chain (Dyn1) movement. We present the crystal structure of a Dyn2-Pac11 complex, showing Dyn2-mediated Pac11 dimerization. To determine the molecular effects of Dyn2 and Pac11 on Dyn1 function, we generated dyn2Δ and dyn2Δpac11Δ strains and analyzed Dyn1 single-molecule motor activity. We find that the Dyn2-Pac11 complex promotes Dyn1 homodimerization and potentiates processivity. The absence of Dyn2 and Pac11 yields motors with decreased velocity, dramatically reduced processivity, increased monomerization, aggregation, and immobility as determined by single-molecule measurements. Deleting dyn2 significantly reduces Pac11-Dyn1 complex formation, yielding Dyn1 motors with activity similar to Dyn1 from the dyn2Δpac11Δ strain. Of interest, motor phenotypes resulting from Dyn2-Pac11 complex depletion bear similarity to a point mutation in the mammalian dynein N-terminal tail (Loa), highlighting this region as a conserved, regulatory motor element.

  16. New benzo[1,2-b:4,5-b']dithiophene-based small molecules containing alkoxyphenyl side chains for high efficiency solution-processed organic solar cells.

    PubMed

    Du, Zhengkun; Chen, Weichao; Wen, Shuguang; Qiao, Shanlin; Liu, Qian; Ouyang, Dan; Wang, Ning; Bao, Xichang; Yang, Renqiang

    2014-12-01

    A new acceptor-donor-acceptor (A-D-A) small molecule, namely, BDT-PO-DPP, based on the alkoxyphenyl (PO)-substituted benzo[1,2-b:4,5-b']dithiophene (BDT) derivative and the diketopyrrolopyrrole (DPP) unit was synthesized as an electron donor for solution-processed small-molecule organic solar cells (SMOSCs). BDT-PO-DPP exhibited good thermal stability, with a 5 % weight-lost temperature at 401 °C under a nitrogen atmosphere. BDT-PO-DPP exhibited a lower HOMO energy level of -5.25 eV and a weaker aggregation ability than alkoxy-substituted BDT-O-DPP. A bulk heterojunction SMOSC device based on BDT-PO-DPP and [6,6]-phenyl-C61 -butyric acid methyl ester was prepared, and it showed a power conversion efficiency up to 5.63% with a high open-circuit voltage of 0.83 V, a short circuit current density of 11.23 mA cm(-2) , and a fill factor of 60.37% by using 1,2-dichlorobenzene as the co-solvent after thermal annealing at 110 °C. The results indicate that the alkoxyphenyl-substituted BDT derivative is a promising electron-donor building block for constructing highly efficient solution-processed SMOSCs. PMID:25346491

  17. Multiple viral ligands naturally presented by different class I molecules in transporter antigen processing-deficient vaccinia virus-infected cells.

    PubMed

    Lorente, Elena; Infantes, Susana; Barnea, Eilon; Beer, Ilan; García, Ruth; Lasala, Fátima; Jiménez, Mercedes; Vilches, Carlos; Lemonnier, François A; Admon, Arie; López, Daniel

    2012-01-01

    The transporter associated with antigen processing (TAP) delivers the viral proteolytic products generated by the proteasome in the cytosol to the endoplasmic reticulum lumen that are subsequently recognized by cytotoxic T lymphocytes (CTLs). However, several viral epitopes have been identified in TAP-deficient models. Using mass spectrometry to analyze complex human leukocyte antigen (HLA)-bound peptide pools isolated from large numbers of TAP-deficient vaccinia virus-infected cells, we identified 11 ligands naturally presented by four different HLA-A, HLA-B, and HLA-C class I molecules. Two of these ligands were presented by two different HLA class I alleles, and, as a result, 13 different HLA-peptide complexes were formed simultaneously in the same vaccinia virus-infected cells. In addition to the high-affinity ligands, one low-affinity peptide restricted by each of the HLA-A, HLA-B, and HLA-C class I molecules was identified. Both high- and low-affinity ligands generated long-term memory CTL responses to vaccinia virus in an HLA-A2-transgenic mouse model. The processing and presentation of two vaccinia virus-encoded HLA-A2-restricted antigens took place via proteasomal and nonproteasomal pathways, which were blocked in infected cells with chemical inhibitors specific for different subsets of metalloproteinases. These data have implications for the study of the effectiveness of early empirical vaccination with cowpox virus against smallpox disease.

  18. Nonperturbative treatment of multielectron processes in ion-molecule scattering: Application to He{sup 2+}-H{sub 2} collisions

    SciTech Connect

    Sisourat, Nicolas; Dubois, Alain; Pilskog, Ingjald

    2011-11-15

    We present a nonperturbative theory to describe multielectronic processes occurring in the course of collisions between an ion and a molecule. The approach is based on the expansion of the electronic scattering wave function onto asymptotic mono- or multicenter states with proper translational conditions and includes both static and dynamical electronic correlations. Therefore, it has a wide application range around intermediate impact velocities v{approx_equal}v{sub e}, where v{sub e} is the averaged electron velocity in the initial state. As a first application, we report results on single- and double-electron capture processes in He{sup 2+}-H{sub 2} collisions for impact energies ranging from 0.01 to 25 keV/u. Special emphasis on the prediction of cross sections for double-electron capture into doubly excited states of helium is addressed.

  19. Diversity in Biological Molecules

    ERIC Educational Resources Information Center

    Newbury, H. John

    2010-01-01

    One of the striking characteristics of fundamental biological processes, such as genetic inheritance, development and primary metabolism, is the limited amount of variation in the molecules involved. Natural selective pressures act strongly on these core processes and individuals carrying mutations and producing slightly sub-optimal versions of…

  20. Semi-annual oscillation (SAO) of the nighttime ionospheric D-region as detected through ground-based VLF receivers

    NASA Astrophysics Data System (ADS)

    Silber, I.; Price, C. G.; Rodger, C. J.

    2015-11-01

    Earth's middle and upper atmosphere exhibits several dominant large scale oscillations in many measured parameters. One of these oscillations is the semi-annual oscillation (SAO). The SAO can be detected in the ionospheric total electron content (TEC), the ionospheric transition height, the wind regime in the mesosphere-lower-thermosphere (MLT), and in the MLT temperatures. In addition, as we report for the first time in this study, the SAO is among the most dominant oscillations in nighttime very low frequencies (VLF) narrow-band subionospheric measurements. As VLF signals are reflected off the ionospheric D-region (at altitudes of ~65 and ~85 km, during the day and night, respectively), this implies that the upper part of the D-region is experiencing this oscillation as well, through changes in the dominating electron or ion densities, or by changes in the electron collision frequency, recombination rates, and attachment rates, all of which could be driven by oscillatory MLT temperature changes. We conclude that the main source of the SAO in the nighttime D-region is due to NOx molecules transport from the lower levels of the thermosphere, resulting in enhanced ionization and the creation of free electrons in the nighttime D-region, thus modulating the SAO signature in VLF NB measurements. While the cause for the observed SAO is still a subject of debate, this oscillation should be taken into account when modeling the D-region in general and VLF wave propagation in particular.

  1. Semi-annual oscillation (SAO) of the nighttime ionospheric D region as detected through ground-based VLF receivers

    NASA Astrophysics Data System (ADS)

    Silber, Israel; Price, Colin; Rodger, Craig J.

    2016-03-01

    Earth's middle and upper atmosphere exhibits several dominant large-scale oscillations in many measured parameters. One of these oscillations is the semi-annual oscillation (SAO). The SAO can be detected in the ionospheric total electron content (TEC), the ionospheric transition height, the wind regime in the mesosphere-lower thermosphere (MLT), and in the MLT temperatures. In addition, as we report for the first time in this study, the SAO is among the most dominant oscillations in nighttime very low frequency (VLF) narrowband (NB) subionospheric measurements. As VLF signals are reflected off the ionospheric D region (at altitudes of ˜ 65 and ˜ 85 km, during the day and night, respectively), this implies that the upper part of the D region is experiencing this oscillation as well, through changes in the dominating electron or ion densities, or by changes in the electron collision frequency, recombination rates, and attachment rates, all of which could be driven by oscillatory MLT temperature changes. We conclude that the main source of the SAO in the nighttime D region is NOx molecule transport from the lower levels of the thermosphere, resulting in enhanced ionization and the creation of free electrons in the nighttime D region, thus modulating the SAO signature in VLF NB measurements. While the cause for the observed SAO is still a subject of debate, this oscillation should be taken into account when modeling the D region in general and VLF wave propagation in particular.

  2. Unified agenda of federal regulatory and deregulatory actions--HHS. Semiannual regulatory agenda.

    PubMed

    1998-04-27

    The President's Executive Order 12866 and the Regulatory Flexibility Act of 1980 require the semiannual publication of an agenda which summarizes all current, projected, and recently completed rulemakings of the Department. The agenda enables the public to know about and to participate in the Department's regulations development work. The last such agenda was published on October 29, 1997.

  3. Fusion materials semiannual progress report for period ending December 31, 1999

    SciTech Connect

    Burn, G.

    2000-03-01

    This is the twenty-seventh in a series of semiannual technical progress reports on fusion materials. This report combines the full spectrum of research and development activities on both metallic and non-metallic materials with primary emphasis on the effects of the neutronic and chemical environment on the properties and performance of materials for in-vessel components.

  4. 25 CFR 141.24 - Attendance at semi-annual meetings.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 25 Indians 1 2012-04-01 2011-04-01 true Attendance at semi-annual meetings. 141.24 Section 141.24 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR FINANCIAL ACTIVITIES BUSINESS PRACTICES ON THE NAVAJO, HOPI AND ZUNI RESERVATIONS General Business Practices § 141.24 Attendance at...

  5. 25 CFR 141.24 - Attendance at semi-annual meetings.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 25 Indians 1 2014-04-01 2014-04-01 false Attendance at semi-annual meetings. 141.24 Section 141.24 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR FINANCIAL ACTIVITIES BUSINESS PRACTICES ON THE NAVAJO, HOPI AND ZUNI RESERVATIONS General Business Practices § 141.24 Attendance at...

  6. 25 CFR 141.24 - Attendance at semi-annual meetings.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 25 Indians 1 2013-04-01 2013-04-01 false Attendance at semi-annual meetings. 141.24 Section 141.24 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR FINANCIAL ACTIVITIES BUSINESS PRACTICES ON THE NAVAJO, HOPI AND ZUNI RESERVATIONS General Business Practices § 141.24 Attendance at...

  7. 25 CFR 141.24 - Attendance at semi-annual meetings.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 25 Indians 1 2011-04-01 2011-04-01 false Attendance at semi-annual meetings. 141.24 Section 141.24 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR FINANCIAL ACTIVITIES BUSINESS PRACTICES ON THE NAVAJO, HOPI AND ZUNI RESERVATIONS General Business Practices § 141.24 Attendance at...

  8. 78 FR 1618 - Semiannual Agenda and Fiscal Year 2013 Regulatory Plan

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-01-08

    ... to the requirements of the Regulatory Flexibility Act and Executive Order (E.O.) 12866 (``Regulatory Planning and Review''), which require the publication by the Department of a semiannual agenda of regulations. E.O. 12866 also requires the publication by the Department of a regulatory plan for the...

  9. 75 FR 41878 - Semi-Annual Labor Standards Enforcement Report-Local Contracting Agencies (HUD Programs)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-07-19

    ... URBAN DEVELOPMENT Semi-Annual Labor Standards Enforcement Report--Local Contracting Agencies (HUD... Development, 451 Seventh Street, SW., Washington, DC 20410; e-mail Leroy McKinney Jr. at Leroy.McKinneyJr@hud... public that the Department of Housing and Urban Development has submitted to OMB a request for...

  10. 25 CFR 141.24 - Attendance at semi-annual meetings.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 25 Indians 1 2010-04-01 2010-04-01 false Attendance at semi-annual meetings. 141.24 Section 141.24 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR FINANCIAL ACTIVITIES BUSINESS PRACTICES ON THE NAVAJO, HOPI AND ZUNI RESERVATIONS General Business Practices § 141.24 Attendance at...

  11. State Research Coordinating Unit Activities for the Period July 1, 1971-December 31, 1971. Semiannual Report.

    ERIC Educational Resources Information Center

    Bureau of Adult, Vocational, and Technical Education (DHEW/OE), Washington, DC.

    This semiannual report summarizes research activities of the State Research Coordinating Units conducted under Section 131(b) of the Vocational Education Amendments of 1968 during the first half of fiscal year 1972. The purpose of the report is to facilitate exchange of information and reduce duplication of effort among the states by providing…

  12. Inspector General's Semiannual Report to Congress, No. 55. April 1, 2007-September 30, 2007

    ERIC Educational Resources Information Center

    US Department of Education, 2007

    2007-01-01

    This semiannual report to Congress on the activities and accomplishments of the Office of Inspector General (OIG), U.S. Department of Education (Department) from April 1, 2007, through September 30, 2007, highlights the audits, inspections, investigations, and other activities to illustrate an ongoing commitment to promoting accountability,…

  13. Semi-Annual Report to Congress: October 1, 1983-March 31, 1984. No. 8.

    ERIC Educational Resources Information Center

    Office of Inspector General (ED), Washington, DC.

    This eighth semi-annual report issued by the United States Department of Education's Office of Inspector General (OIG) summarizes the activities and accomplishments of that office during a 6-month period ending March 31, 1984. A condensation of audits of Department of Education programs presents statistics on OIG activities and the allocation of…

  14. Formation of hexagonal boron nitride nanoscrolls induced by inclusion and exclusion of self-assembling molecules in solution process.

    PubMed

    Hwang, Da Young; Suh, Dong Hack

    2014-06-01

    Unlike nanoscrolls of 2D graphene, those of 2D h-BN have not been demonstrated, except for only a few experimental reports. Nanoscrolls of h-BN with high yields and reproducibility are first synthesized by a simple solution process. Inner-tube diameters of BNSs including LCAs, N-(2-aminoethyl)-3α-hydroxy-5β-cholan-24-amide, a bile acid derivative and self-assembling material, can be controlled by adjusting the diameter of the LCA fiber which is grown by self-assembly. TEM and SEM images show that BNSs have a tube-like morphology and the inner-tube diameter of BNSs can be controlled in the range from 20 to 60 nm for a smaller diameter, up to 300 nm for a larger diameter by LCA fiber growth inside the BNSs. Finally, open cylindrical BNSs with hollow cores were obtained by dissolving LCAs inside BNSs.

  15. A solution processable fluorene-benzothiadiazole small molecule for n-type organic field-effect transistors

    NASA Astrophysics Data System (ADS)

    Mutkins, Karyn; Gui, Ke; Aljada, Muhsen; Schwenn, Paul E.; Namdas, Ebinazar B.; Burn, Paul L.; Meredith, Paul

    2011-04-01

    We report an n-type organic semiconductor [2-({7-(9,9-di-n-propyl-9H-fluoren-2-yl}benzo[c][1,2,5]thiadiazol-4-yl)methylene]malononitrile (herein referred to as K12) for use in organic field-effect transistors (OFETs). K12 can be processed by spin-coating from solution or by vacuum deposition, organizing into highly orientated microcrystalline structures at modest (75 °C) annealing temperatures. OFETs with n-octyltrichlorosilane or hexamethyldisilazane monolayers, or poly(propylene-co-1-butene) (PPCB) modified dielectric surfaces were prepared. The mobility, ON/OFF ratio, threshold voltage, and current hysteresis were found to be dependent on the thermal history of the film and surface onto which it was deposited. The highest OFET mobility achieved was 2.4×10-3 cm2/V s, for spin-coated films with a PPCB modified silicon dioxide dielectric.

  16. From the Solution Processing of Hydrophilic Molecules to Polymer-Phthalocyanine Hybrid Materials for Ammonia Sensing in High Humidity Atmospheres

    PubMed Central

    Gaudillat, Pierre; Jurin, Florian; Lakard, Boris; Buron, Cédric; Suisse, Jean-Moïse; Bouvet, Marcel

    2014-01-01

    We have prepared different hybrid polymer-phthalocyanine materials by solution processing, starting from two sulfonated phthalocyanines, s-CoPc and CuTsPc, and polyvinylpyrrolidone (PVP), polyethylene glycol (PEG), poly(acrylic acid-co-acrylamide) (PAA-AM), poly(diallyldimethylammonium chloride) (PDDA) and polyaniline (PANI) as polymers. We also studied the response to ammonia (NH3) of resistors prepared from these sensing materials. The solvent casted films, prepared from s-CoPc and PVP, PEG and PAA-AM, were highly insulating and very sensitive to the relative humidity (RH) variation. The incorporation of s-CoPc in PDDA by means of layer-by-layer (LBL) technique allowed to stabilize the film, but was too insulating to be interesting. We also prepared PANI-CuTsPc hybrid films by LBL technique. It allowed a regular deposition as evidenced by the linear increase of the absorbance at 688 nm as a function of the number of bilayers. The sensitivity to ammonia (NH3) of PANi-CuTsPc resistors was very high compared to that of individual materials, giving up to 80% of current decrease when exposed to 30 ppm NH3. Contrarily to what happens with neutral polymers, in PANI, CuTsPc was stabilized by strong electrostatic interactions, leading to a stable response to NH3, whatever the relative humidity in the range 10%–70%. Thus, the synergy of PANI with ionic macrocycles used as counteranions combined with their simple aqueous solution processing opens the way to the development of new gas sensors capable of operating in real world conditions. PMID:25061841

  17. Semiannual report to Congress, October 1, 1995--March 31, 1996

    SciTech Connect

    1996-04-01

    This Office of Inspector General Semiannual Report to the Congress covers the period from October 1, 1995, through March 31, 1996. The report summarizes significant audit, inspection, and investigative accomplishments for the reporting period, a large portion of which facilitated Department of Energy management efforts to improve management controls and ensure efficient and effective operation of its programs. A major accomplishment during this period was the completion of financial statement audits for Fiscal Year 1995. Annual financial statement audits are mandated by the Chief Financial Officers Act of 1990. Narratives of our most significant reports are grouped by measures which the Office of Inspector General uses to gauge its performance. The common thread that ties the performance measures together is their emphasis on supporting Department efforts to produce high quality products at the lowest possible cost to the taxpayer. During this reporting period, the Office of Inspector General issued 67 audit and 15 inspection reports. For reports issued during the period, the Office of Inspector General made audit recommendations that, when implemented by management, could result in $134.6 million being put to better use. Management committed to taking corrective actions which the Office of Inspector General estimates will result in a more efficient use of funds totaling $333.2 million. Office of Inspector General investigations led to 6 criminal convictions and 1 pretrial diversion, as well as criminal and civil prosecutions which resulted in fines and recoveries of $10,942,714. The Office of Inspector General also provided 33 investigative referrals to management for recommended positive action.

  18. Small molecule enoxacin is a cancer-specific growth inhibitor that acts by enhancing TAR RNA-binding protein 2-mediated microRNA processing.

    PubMed

    Melo, Sonia; Villanueva, Alberto; Moutinho, Catia; Davalos, Veronica; Spizzo, Riccardo; Ivan, Cristina; Rossi, Simona; Setien, Fernando; Casanovas, Oriol; Simo-Riudalbas, Laia; Carmona, Javier; Carrere, Jordi; Vidal, August; Aytes, Alvaro; Puertas, Sara; Ropero, Santiago; Kalluri, Raghu; Croce, Carlo M; Calin, George A; Esteller, Manel

    2011-03-15

    MicroRNAs (miRNAs) are small RNA molecules that regulate gene expression at the posttranscriptional level and are critical for many cellular pathways. The disruption of miRNAs and their processing machineries also contributes to the development of human tumors. A common scenario for miRNA expression in carcinogenesis is emerging that shows that impaired miRNA production and/or down-regulation of these transcripts occurs in many neoplasms. Several of these lost miRNAs have tumor-suppressor features, so strategies to restore their expression globally in malignancies would be a welcome addition to the current therapeutic arsenal against cancer. Herein, we show that the small molecule enoxacin, a fluoroquinolone used as an antibacterial compound, enhances the production of miRNAs with tumor suppressor functions by binding to the miRNA biosynthesis protein TAR RNA-binding protein 2 (TRBP). The use of enoxacin in human cell cultures and xenografted, orthotopic, and metastatic mouse models reveals a TRBP-dependent and cancer-specific growth-inhibitory effect of the drug. These results highlight the key role of disrupted miRNA expression patterns in tumorigenesis, and suggest a unique strategy for restoring the distorted microRNAome of cancer cells to a more physiological setting.

  19. ARTICLES: Isotope separation by multiphoton dissociation of molecules using high-power CO2 laser radiation. Scaling of the process for carbon isotopes

    NASA Astrophysics Data System (ADS)

    Abdushelishvili, G. I.; Avatkov, O. N.; Bagratashvili, Viktor N.; Baranov, V. Yu; Bakhtadze, A. B.; Velikhov, E. P.; Vetsko, V. M.; Gverdtsiteli, I. G.; Dolzhikov, V. S.; Esadze, G. G.; Kazakov, S. A.; Kolomiĭskiĭ, Yu R.; Letokhov, V. S.; Pigul'skiĭ, S. V.; Pis'mennyĭ, V. D.; Ryabov, Evgenii A.; Tkeshelashvili, G. I.

    1982-04-01

    Data are presented on multiphoton dissociation of halogenated methanes, CF3I and CF3Br, in a pulsed CO2 laser field in the single-pulse irradiation regime. It is shown that the high parameters of an elementary separation event (dissociation yield and selectivity, quantum efficiency) for these molecules can be used to achieve efficient laser separation of the carbon isotopes 12C and 13C. An analysis is made of problems involved in organizing the chemical cycle when the process is scaled up. A description is given of an apparatus for scaled-up laser isotope separation, including a pulse-periodic CO2 laser with a kilowatt average power, and a laser separation cell. Experiments carried out using this apparatus showed that the high parameters obtained in the single-pulse regime can also be achieved using this design and a yield rate comparable with that of traditional separation systems can be achieved for fairly low energy losses. These results make it possible to develop a commercial system for laser isotope separation using multiphoton dissociation of molecules.

  20. Enhancement of Performance and Mechanism Studies of All-Solution Processed Small-Molecule based Solar Cells with an Inverted Structure.

    PubMed

    Long, Guankui; Wu, Bo; Yang, Xuan; Kan, Bin; Zhou, Ye-Cheng; Chen, Li-Chuan; Wan, Xiangjian; Zhang, Hao-Li; Sum, Tze Chien; Chen, Yongsheng

    2015-09-30

    Both solution-processed polymers and small molecule based solar cells have achieved PCEs over 9% with the conventional device structure. However, for the practical applications of photovoltaic technology, further enhancement of both device performance and stability are urgently required, particularly for the inverted structure devices, since this architecture will probably be most promising for the possible coming commercialization. In this work, we have fabricated both conventional and inverted structure devices using the same small molecular donor/acceptor materials and compared the performance of both device structures, and found that the inverted structure based device gave significantly improved performance, the highest PCE so far for inverted structure based device using small molecules as the donor. Furthermore, the inverted device shows a remarkable stability with almost no obvious degradation after three months. Systematic device physics and charge generation dynamics studies, including optical simulation, light-intensity-dependent current-voltage experiments, photocurrent density-effective voltage analyses, transient absorption measurements, and electrical simulations, indicate that the significantly enhanced performance using inverted device is ascribed to the increasing of Jsc compared to the conventional device, which in turn is mainly attributed to the increased absorption of photons in the active layers, rather than the reduced nongeminate recombination.

  1. Binding dynamics of a monomeric SSB protein to DNA: a single-molecule multi-process approach

    PubMed Central

    Morten, Michael J.; Peregrina, Jose R.; Figueira-Gonzalez, Maria; Ackermann, Katrin; Bode, Bela E.; White, Malcolm F.; Penedo, J. Carlos

    2015-01-01

    Single-stranded DNA binding proteins (SSBs) are ubiquitous across all organisms and are characterized by the presence of an OB (oligonucleotide/oligosaccharide/oligopeptide) binding motif to recognize single-stranded DNA (ssDNA). Despite their critical role in genome maintenance, our knowledge about SSB function is limited to proteins containing multiple OB-domains and little is known about single OB-folds interacting with ssDNA. Sulfolobus solfataricus SSB (SsoSSB) contains a single OB-fold and being the simplest representative of the SSB-family may serve as a model to understand fundamental aspects of SSB:DNA interactions. Here, we introduce a novel approach based on the competition between Förster resonance energy transfer (FRET), protein-induced fluorescence enhancement (PIFE) and quenching to dissect SsoSSB binding dynamics at single-monomer resolution. We demonstrate that SsoSSB follows a monomer-by-monomer binding mechanism that involves a positive-cooperativity component between adjacent monomers. We found that SsoSSB dynamic behaviour is closer to that of Replication Protein A than to Escherichia coli SSB; a feature that might be inherited from the structural analogies of their DNA-binding domains. We hypothesize that SsoSSB has developed a balance between high-density binding and a highly dynamic interaction with ssDNA to ensure efficient protection of the genome but still allow access to ssDNA during vital cellular processes. PMID:26578575

  2. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: application to the hydrogen molecule ion.

    PubMed

    Diestler, D J; Kenfack, A; Manz, J; Paulus, B

    2012-03-22

    This article presents the results of the first quantum simulations of the electronic flux density (j(e)) by the "coupled-channels" (CC) theory, the fundamentals of which are presented in the previous article [Diestler, D. J. J. Phys. Chem. A 2012, DOI: 10.1021/jp207843z]. The principal advantage of the CC scheme is that it employs exclusively standard methods of quantum chemistry and quantum dynamics within the framework of the Born-Oppenheimer approximation (BOA). The CC theory goes beyond the BOA in that it yields a nonzero j(e) for electronically adiabatic processes, in contradistinction to the BOA itself, which always gives j(e) = 0. The CC is applied to oriented H(2)(+) vibrating in the electronic ground state ((2)Σ(g)(+)), for which the nuclear and electronic flux densities evolve on a common time scale of about 22 fs per vibrational period. The system is chosen as a touchstone for the CC theory, because it is the only one for which highly accurate flux densities have been calculated numerically without invoking the BOA [Barth et al, Chem. Phys. Lett. 2009, 481, 118]. Good agreement between CC and accurate results supports the CC approach, another advantage of which is that it allows a transparent interpretation of the temporal and spatial properties of j(e).

  3. Single Molecule Manipulation

    NASA Astrophysics Data System (ADS)

    Kiang, Ching-Hwa

    2011-10-01

    Single-molecule manipulation studies open a door for a close-up investigation of complex biological interactions at the molecular level. In these studies, single biomolecules are pulled while their force response is being monitored. The process is often nonequilibrium, and interpretation of the results has been challenging. We used the atomic force microscope to pull proteins and DNA, and determined the equilibrium properties of the molecules using the recently derived nonequilibrium work theorem. I will present applications of the technique in areas ranging from fundamental biological problems such as DNA mechanics, to complex medical processes such as the mechanical activation of von Willebrand Factor, a key protein in blood coagulation.

  4. Walking molecules.

    PubMed

    von Delius, Max; Leigh, David A

    2011-07-01

    Movement is intrinsic to life. Biologists have established that most forms of directed nanoscopic, microscopic and, ultimately, macroscopic movements are powered by molecular motors from the dynein, myosin and kinesin superfamilies. These motor proteins literally walk, step by step, along polymeric filaments, carrying out essential tasks such as organelle transport. In the last few years biological molecular walkers have inspired the development of artificial systems that mimic aspects of their dynamics. Several DNA-based molecular walkers have been synthesised and shown to walk directionally along a track upon sequential addition of appropriate chemical fuels. In other studies, autonomous operation--i.e. DNA-walker migration that continues as long as a complex DNA fuel is present--has been demonstrated and sophisticated tasks performed, such as moving gold nanoparticles from place-to-place and assistance in sequential chemical synthesis. Small-molecule systems, an order of magnitude smaller in each dimension and 1000× smaller in molecular weight than biological motor proteins or the walker systems constructed from DNA, have also been designed and operated such that molecular fragments can be progressively transported directionally along short molecular tracks. The small-molecule systems can be powered by light or chemical fuels. In this critical review the biological motor proteins from the kinesin, myosin and dynein families are analysed as systems from which the designers of synthetic systems can learn, ratchet concepts for transporting Brownian substrates are discussed as the mechanisms by which molecular motors need to operate, and the progress made with synthetic DNA and small-molecule walker systems reviewed (142 references). PMID:21416072

  5. Unsymmetrical Donor-Acceptor-Acceptor-π-Donor Type Benzothiadiazole-Based Small Molecule for a Solution Processed Bulk Heterojunction Organic Solar Cell.

    PubMed

    Gautam, Prabhat; Misra, Rajneesh; Siddiqui, Shahbaz A; Sharma, Ganesh D

    2015-05-20

    A D1-A-A'-π-D2 type (D = donor; A = acceptor) unsymmetrical small molecule denoted as BTD3 containing different end group donor moieties has been designed and synthesized for use as a donor in the solution processable bulk heterojunction (BHJ) solar cell. The BTD3 exhibits a low HOMO-LUMO gap of 1.68 eV and deeper HOMO energy level (-5.5 eV). Its LUMO energy level (-3.65 eV) is compatible with the LUMO level of PC71BM to facilitate the electron transfer from BTD3 to PC71BM in the BHJ solar cell. The solution processed BHJ solar cell with optimized BTD3:PC71BM active layer processed with THF solvent exhibited a PCE of 3.15% with Jsc = 7.45 mA/cm(2), Voc = 0.94 V, and FF = 0.45. Moreover, the device with optimized concentration of 3 vol. % 1-chloronaphthalene (CN) additive, i.e., CN/THF, showed significant enhancement in PCE up to 4.61% (Jsc = 9.48 mA/cm(2), Voc = 0.90 V, and FF = 0.54). The improvement in the PCE has been attributed to the appropriate nanoscale phase separation morphology, balance charge transport, and enhancement in the light harvesting ability of the active layer.

  6. Adhesion molecule expression in Graves' thyroid glands; potential relevance of granule membrane protein (GMP-140) and intercellular adhesion molecule-1 (ICAM-1) in the homing and antigen presentation processes.

    PubMed Central

    Miyazaki, A; Mirakian, R; Bottazzo, G F

    1992-01-01

    To assess the potential role of adhesion molecules in the pathogenesis of Graves' disease, we examined the expression of several of these adhesion molecules, including intercellular adhesion molecule-1 (ICAM-1), vascular cell adhesion molecule (VCAM-1) and granule membrane protein-140 (GMP-140), in sections of Graves' thyroid glands and control thyroids, using immunohistochemical techniques. Up-regulated expression of GMP-140 was frequently observed on endothelial cells (EC) of post-capilliary venules in all Graves' thyroids examined, compared with an occasional weak staining on EC control glands. Some capillary EC around thyroid follicles (perifollicular EC) were strongly positive for GMP-140 in the Graves' thyroids in contrast to a negative staining on the same structures in the control glands. In addition, there was a correlation between the reactivity and frequency of GMP-140 expression on EC and the severity of mononuclear cell (MNC) infiltration in the Graves' thyroids. The expression of ICAM-1 was up-regulated on perifollicular EC and EC of small venules in some thyroids of both Graves' and control groups. Conversely, no significant expression was observed on any type of EC for both endothelial-leucocyte adhesion molecule-1 (ELAM-1) and VCAM-1. However, dendritic-like cells, present within lymphocytic infiltrates, were positive for VCAM-1 in most of the Graves' thyroids examined, especially in those with a severe lymphocytic infiltration. Thyrocytes were constantly negative for the expression of all four adhesion molecules investigated. These data suggest that GMP-140, as well as ICAM-1, could play an important role in the initiation of MNC infiltration in Graves' disease. ELAM-1 and VCAM-1 appear not to be relevant for the migration of MNC from the blood vessels into the target gland, although VCAM-1 expression on dendritic-like cells might play an additively tissue-selective role in autoantigen presentation and subsequent elicitation of autoimmune

  7. The stratopause semiannual oscillation in the NCAR Community Climate Model

    NASA Technical Reports Server (NTRS)

    Sassi, Fabrizio; Garcia, Roland R.; Boville, Byron A.

    1993-01-01

    The middle atmospheric version of the NCAR Community Climate Model (CCM2) has been used to study the development of the equatorial semiannual oscillation (SAO) in the stratosphere. The model domain extends from the ground to about 80 km, with a vertical resolution of 1 km. Transport of nitrous oxide (N2O) with simplified photochemistry is included in the calculation to illustrate the influence of tropical circulations on the distribution of trace species. Diagnosis of model output reveals two distinct phases in the evolution of the zonal mean state on the equator. In early December, a strong and broad easterly jet appears near the stratopause in connection with a midlatitude wave event (sudden stratospheric warming) that reverses the winter westerlies of the Northern Hemisphere throughout the upper stratosphere. When the wave forcing dies out, the radiative drive allows the westerlies to recover at midlatitudes, while easterlies persist in the tropics. The resulting strong meridional gradient of the zonal mean wind provides favorable conditions for the development of inertial instability at lower latitudes. The meridional circulation associated with the instability shapes the 'nose' of the easterly jet, reducing the extension of the unstable region. In equinoctial conditions, a jet of westerlies appears in the lower equatorial mesosphere and descends to lower altitudes; positive accelerations associated with the descending westerlies are due primarily to Kelvin waves. The descent of the westerly jet does not reproduce well the observed behavior of the SAO westerly phase, either in amplitude or in the extent of downward propagation. As a consequence, the model does not simulate the 'double peak' observed in the tropical distribution of N2O. Comparison of wave amplitudes in the model with those derived from satellite observations shows that the calculated amplitudes are larger than observed in the upper stratosphere. It follows that inadequate Kelvin wave forcing is

  8. MOLECULES IN {eta} CARINAE

    SciTech Connect

    Loinard, Laurent; Menten, Karl M.; Guesten, Rolf; Zapata, Luis A.; Rodriguez, Luis F.

    2012-04-10

    We report the detection toward {eta} Carinae of six new molecules, CO, CN, HCO{sup +}, HCN, HNC, and N{sub 2}H{sup +}, and of two of their less abundant isotopic counterparts, {sup 13}CO and H{sup 13}CN. The line profiles are moderately broad ({approx}100 km s{sup -1}), indicating that the emission originates in the dense, possibly clumpy, central arcsecond of the Homunculus Nebula. Contrary to previous claims, CO and HCO{sup +} do not appear to be underabundant in {eta} Carinae. On the other hand, molecules containing nitrogen or the {sup 13}C isotope of carbon are overabundant by about one order of magnitude. This demonstrates that, together with the dust responsible for the dimming of {eta} Carinae following the Great Eruption, the molecules detected here must have formed in situ out of CNO-processed stellar material.

  9. Order of amino acids in C-terminal cysteine-containing peptide-based chelators influences cellular processing and biodistribution of 99mTc-labeled recombinant Affibody molecules.

    PubMed

    Altai, Mohamed; Wållberg, Helena; Orlova, Anna; Rosestedt, Maria; Hosseinimehr, Seyed Jalal; Tolmachev, Vladimir; Ståhl, Stefan

    2012-05-01

    Affibody molecules constitute a novel class of molecular display selected affinity proteins based on non-immunoglobulin scaffold. Preclinical investigations and pilot clinical data have demonstrated that Affibody molecules provide high contrast imaging of tumor-associated molecular targets shortly after injection. The use of cysteine-containing peptide-based chelators at the C-terminus of recombinant Affibody molecules enabled site-specific labeling with the radionuclide 99mTc. Earlier studies have demonstrated that position, composition and the order of amino acids in peptide-based chelators influence labeling stability, cellular processing and biodistribution of Affibody molecules. To investigate the influence of the amino acid order, a series of anti-HER2 Affibody molecules, containing GSGC, GEGC and GKGC chelators have been prepared and characterized. The affinity to HER2, cellular processing of 99mTc-labeled Affibody molecules and their biodistribution were investigated. These properties were compared with that of the previously studied 99mTc-labeled Affibody molecules containing GGSC, GGEC and GGKC chelators. All variants displayed picomolar affinities to HER2. The substitution of a single amino acid in the chelator had an appreciable influence on the cellular processing of 99mTc. The biodistribution of all 99mTc-labeled Affibody molecules was in general comparable, with the main difference in uptake and retention of radioactivity in excretory organs. The hepatic accumulation of radioactivity was higher for the lysine-containing chelators and the renal retention of 99mTc was significantly affected by the amino acid composition of chelators. The order of amino acids influenced renal uptake of some conjugates at 1 h after injection, but the difference decreased at later time points. Such information can be helpful for the development of other scaffold protein-based imaging and therapeutic radiolabeled conjugates.

  10. Engulfment of Neisseria gonorrhoeae: revealing distinct processes of bacterial entry by individual carcinoembryonic antigen-related cellular adhesion molecule family receptors.

    PubMed

    McCaw, Shannon E; Liao, Edward H; Gray-Owen, Scott D

    2004-05-01

    Individual Neisseria gonorrhoeae colony opacity-associated (Opa) protein variants can bind up to four different carcinoembryonic antigen-related cellular adhesion molecule (CEACAM) receptors. Most human cells encountered by gonococci express a combination of CEACAM receptors, thereby complicating the elucidation of intracellular signaling pathways triggered by individual receptors. Here, we compare the process of bacterial engulfment by a panel of stably transfected HeLa epithelial cell lines expressing each CEACAM receptor in isolation. CEACAM1 and CEACAM3 each contain proteinaceous transmembrane and cytoplasmic domains; however, the processes of neisserial uptake mediated by these receptors differ with respect to their susceptibilities to both tyrosine kinase inhibitors and the actin microfilament-disrupting agent cytochalasin D. Neisserial uptake mediated by glycosylphosphatidylinositol (GPI)-anchored CEACAM5 and CEACAM6 was not significantly affected by any of a broad spectrum of inhibitors tested. However, cleavage of the GPI anchor by phosphatidylinositol-specific phospholipase C reduced bacterial uptake by HeLa cells expressing CEACAM5, consistent with a single zipper-like mechanism of uptake mediated by this receptor. Regardless of the CEACAM receptor expressed, internalized gonococci were effectively killed by a microtubule-dependent process that required acidification of the bacterium-containing phagosome. Given the phase-variable nature of neisserial Opa proteins, these results indicate that the mechanism of bacterial engulfment and the cellular response to gonococcal infection depend on both the receptor specificities of the neisserial Opa protein variants expressed and the spectrum of CEACAM receptors present on target cells, each of which determines the combination of receptors ultimately engaged. PMID:15102784

  11. Office of Inspector General semiannual report to Congress, October 1, 1996--March 31, 1997

    SciTech Connect

    1997-04-01

    This Office of Inspector General Semiannual Report to the Congress covers the period from October 1, 1996, through March 31, 1997. The report summarizes significant audit, inspection, and investigative accomplishments for the reporting period which facilitated Department of Energy management efforts to improve management controls and ensure efficient and effective operation of its programs. Narratives of the most significant reports are grouped by measures which the Office of Inspector General uses to gauge its performance. The common thread that ties the performance measures together is their emphasis on supporting Department efforts to produce high quality products at the lowest possible cost to the taxpayer. Five such performance measures were used during this semiannual period to present outcomes of Office of Inspector General work in terms of improvements in Department programs and operations.

  12. Equatorial ionosphere semiannual oscillation investigated from Schumann resonance measurements on board the C/NOFS satellite

    NASA Astrophysics Data System (ADS)

    Simões, Fernando; Pfaff, Robert; Freudenreich, Henry; Klenzing, Jeffrey; Rowland, Douglas; Bromund, Kenneth; Kepko, Larry; Le, Guan; Liebrecht, Maria Carmen; Martin, Steven; Uribe, Paulo

    2013-11-01

    of Schumann resonance signatures in the equatorial ionosphere offers remote sensing capabilities for the investigation of tropospheric and space weather effects in the ionosphere. Schumann resonances are electromagnetic oscillations in the earth-ionosphere cavity produced by lightning activity. Analysis of AC electric field measurements gathered by the Communications/Navigation Outage Forecasting System satellite reveals a semiannual pattern in Schumann resonance data recorded during nighttime in the equatorial ionosphere. This pattern observed in the Schumann resonance amplitude is expected to help validate—or at least constrain—potential mechanisms proposed to explain the semiannual oscillation observed in different geophysical records, such as those reported in a variety of tropospheric, ionospheric/thermospheric, and magnetospheric observations.

  13. Unified agenda of federal regulatory and deregulatory actions--HHS. Semiannual regulatory agenda.

    PubMed

    1998-11-01

    The President's Executive Order 12866 and the Regulatory Flexibility Act of 1980 require the semiannual publication of an agenda which summarizes all current, projected, and recently completed rulemakings of the Department. The agenda informs the public about regulatory actions that are under development within the components of the Department, and it provides all concerned with the opportunity to participate in this work at an early stage. The last such agenda was published on April 27, 1998.

  14. National Institute for Global Environmental Change. Semi-annual report, July 1, 1991--December 31, 1991

    SciTech Connect

    Werth, G.C.

    1992-04-01

    This document is the Semi-Annual Report of the National Institute for Global Environmental Change for the reporting period July 1 to December 31, 1991. The report is in two parts. Part I presents the mission of the Institute, examples of progress toward that mission, a brief description of the revised management plan, and the financial report. Part II presents the statements of the Regional Center Directors along with progress reports of the projects written by the researchers themselves.

  15. Proregenerative Properties of ECM Molecules

    PubMed Central

    Plantman, Stefan

    2013-01-01

    After traumatic injuries to the nervous system, regrowing axons encounter a complex microenvironment where mechanisms that promote regeneration compete with inhibitory processes. Sprouting and axonal regrowth are key components of functional recovery but are often counteracted by inhibitory molecules. This review covers extracellular matrix molecules that support neuron axonal outgrowth. PMID:24195084

  16. Effective D-A-D type chromophore of fumaronitrile-core and terminal alkylated bithiophene for solution-processed small molecule organic solar cells

    PubMed Central

    Nazim, M.; Ameen, Sadia; Seo, Hyung-Kee; Shin, Hyung Shik

    2015-01-01

    A new and novel organic π-conjugated chromophore (named as RCNR) based on fumaronitrile-core acceptor and terminal alkylated bithiophene was designed, synthesized and utilized as an electron-donor material for the solution-processed fabrication of bulk-heterojunction (BHJ) small molecule organic solar cells (SMOSCs). The synthesized organic chromophore exhibited a broad absorption peak near green region and strong emission peak due to the presence of strong electron-withdrawing nature of two nitrile (–CN) groups of fumaronitrile acceptor. The highest occupied molecular orbital (HOMO) energy level of –5.82 eV and the lowest unoccupied molecular orbital (LUMO) energy level of –3.54 eV were estimated for RCNR due to the strong electron-accepting tendency of –CN groups. The fabricated SMOSC devices with RCNR:PC60BM (1:3, w/w) active layer exhibited the reasonable power conversion efficiency (PCE) of ~2.69% with high short-circuit current density (JSC) of ~9.68 mA/cm2 and open circuit voltage (VOC) of ~0.79 V. PMID:26066557

  17. O 1s excitation and ionization processes in the CO2 molecule studied via detection of low-energy fluorescence emission

    NASA Astrophysics Data System (ADS)

    Kivimäki, A.; Alvarez-Ruiz, J.; Wasowicz, T. J.; Callegari, C.; de Simone, M.; Alagia, M.; Richter, R.; Coreno, M.

    2011-08-01

    Oxygen 1s excitation and ionization processes in the CO2 molecule have been studied with dispersed and non-dispersed fluorescence spectroscopy as well as with the vacuum ultraviolet (VUV) photon-photoion coincidence technique. The intensity of the neutral O emission line at 845 nm shows particular sensitivity to core-to-Rydberg excitations and core-valence double excitations, while shape resonances are suppressed. In contrast, the partial fluorescence yield in the wavelength window 300-650 nm and the excitation functions of selected O+ and C+ emission lines in the wavelength range 400-500 nm display all of the absorption features. The relative intensity of ionic emission in the visible range increases towards higher photon energies, which is attributed to O 1s shake-off photoionization. VUV photon-photoion coincidence spectra reveal major contributions from the C+ and O+ ions and a minor contribution from C2 +. No conclusive changes in the intensity ratios among the different ions are observed above the O 1s threshold. The line shape of the VUV-O+ coincidence peak in the mass spectrum carries some information on the initial core excitation.

  18. Solid-state chemistry of molecular metal oxide clusters. Multiple, sequential C-H activation processes in the hydrogenation of coordinated cyclooctene. Lattice mobility of small organic molecules

    SciTech Connect

    Siedle, A.R.; Newmark, R.A.; Sahyun, M.R.V.; Lyon, P.A.; Hunt, S.L.; Skarjune, R.P. )

    1989-10-25

    Reaction of solid ((Ph{sub 3}P){sub 2}Ir(C{sub 8}H{sub 12})){sub 3}PW{sub 12}O{sub 40} with D{sub 2} gas produces cyclooctane containing up to 16 deuterium atoms. The c-C{sub 8}D{sub n}H{sub 16-n} isotopomer distribution is analyzed by Poisson statistics and interpreted in terms of C-H activation involving Ir-D-C-H exchange in an intermediate species containing coordinated cyclooctene. The results are compared with those from D{sub 2} reduction of ((Ph{sub 3}P){sub 2}Ir(C{sub 8}H{sub 12}))(PF{sub 6}) in the solid state and in acetone solution, in which cases, an additional exchange process operates. Solid-state {sup 2}H NMR shows that, even at low temperatures, small organic molecules such as cyclooctane and benzene undergo nearly isotropic motion.

  19. Origins of the semiannual variation of geomagnetic activity in 1954 and 1996

    NASA Astrophysics Data System (ADS)

    Cliver, E.; Svalgaard, L.; Ling, A.

    2004-01-01

    . We investigate the cause of the unusually strong semiannual variation of geomagnetic activity observed in the solar minimum years of 1954 and 1996. For 1996 we separate the contributions of the three classical modulation mechanisms (axial, equinoctial, and Russell-McPherron) to the six-month wave in the index and find that all three contribute about equally. This is in contrast to the longer run of geomagnetic activity (1868-1998) over which the equinoctial effect accounts for 70% of the semiannual variation. For both 1954 and 1996, we show that the Russell-McPherron effect was enhanced by the Rosenberg-Coleman effect (an axial polarity effect) which increased the amount of the negative (toward Sun) [positive (away from Sun)] polarity field observed during the first [second] half of the year; such fields yield a southward component in GSM coordinates. Because this favourable condition occurs only for alternate solar cycles, the marked semiannual variation in 1954 and 1996 is a manifestation of the 22-year cycle of geomagnetic activity. The 11-year evolution of the heliospheric current sheet (HCS) also contributes to the strong six-month wave during these years. At solar minimum, the streamer belt at the base of the HCS is located near the solar equator, permitting easier access to high speed streams from polar coronal holes when the Earth is at its highest heliographic latitudes in March and September. Such an axial variation in solar wind speed was observed for 1996 and is inferred for 1954.

  20. Electron-excited molecule interactions

    SciTech Connect

    Christophorou, L.G. Tennessee Univ., Knoxville, TN . Dept. of Physics)

    1991-01-01

    In this paper the limited but significant knowledge to date on electron scattering from vibrationally/rotationally excited molecules and electron scattering from and electron impact ionization of electronically excited molecules is briefly summarized and discussed. The profound effects of the internal energy content of a molecule on its electron attachment properties are highlighted focusing in particular on electron attachment to vibrationally/rotationally and to electronically excited molecules. The limited knowledge to date on electron-excited molecule interactions clearly shows that the cross sections for certain electron-molecule collision processes can be very different from those involving ground state molecules. For example, optically enhanced electron attachment studies have shown that electron attachment to electronically excited molecules can occur with cross sections 10{sup 6} to 10{sup 7} times larger compared to ground state molecules. The study of electron-excited molecule interactions offers many experimental and theoretical challenges and opportunities and is both of fundamental and technological significance. 54 refs., 15 figs.

  1. CO2 Annual and Semiannual Cycles from Satellite Retrievals and Models

    NASA Astrophysics Data System (ADS)

    Jiang, X.; Crisp, D.; Olsen, E. T.; Kulawik, S. S.; Miller, C. E.; Pagano, T. S.; Yung, Y. L.

    2014-12-01

    We have compared satellite CO2 retrievals from the Greenhouse gases Observing SATellite (GOSAT), Atmospheric Infrared Sounder (AIRS), and Tropospheric Emission Spectrometer (TES) with in-situ measurements from the Earth System Research Laboratory (NOAA-ESRL) Surface CO2 and Total Carbon Column Observing Network (TCCON), and utilized zonal means to characterize variability and distribution of CO2. In general, zonally averaged CO2 from the three satellite data sets are consistent with the surface and TCCON XCO2 data. Retrievals of CO2 from the three satellites show more (less) CO2 in the northern hemisphere than that in the southern hemisphere in the northern hemispheric winter (summer) season. The difference between the three satellite CO2 retrievals might be related to the different averaging kernels in the satellites CO2 retrievals. A multiple regression method was used to calculate the CO2 annual cycle and semiannual cycle amplitudes from different satellite CO2 retrievals. The CO2 annual cycle and semiannual cycle amplitudes are largest at the surface, as seen in the NOAA-ESRL CO2 data sets. The CO2 annual cycle and semiannual cycle amplitudes in the GOSAT XCO2, AIRS mid-tropospheric CO2, and TES mid-tropospheric CO2 are smaller compared with those from the surface CO2. Similar regression analysis was applied to the Model for OZone And Related chemical Tracers-2 (MOZART-2) and CarbonTracker model CO2. The convolved model CO2 annual cycle and semiannual cycle amplitudes are similar to those from the satellite CO2 retrievals, although the model tends to under-estimate the CO2 seasonal cycle amplitudes in the northern hemisphere mid-latitudes from the comparison with GOSAT and TES CO2 and underestimate the CO2 semi-annual cycle amplitudes in the high latitudes from the comparison with AIRS CO2. The difference between model and satellite CO2 can be used to identify possible deficiency in the model and improve the model in the future.

  2. Cold molecules, collisions and reactions

    NASA Astrophysics Data System (ADS)

    Hecker Denschlag, Johannes

    2016-05-01

    I will report on recent experiments of my group where we have been studying the formation of ultracold diatomic molecules and their subsequent inelastic/reactive collisions. For example, in one of these experiments we investigate collisions of triplet Rb2 molecules in the rovibrational ground state. We observe fast molecular loss and compare the measured loss rates to predictions based on universality. In another set of experiments we investigate the formation of (BaRb)+ molecules after three-body recombination of a single Ba+ ion with two Rb atoms in an ultracold gas of Rb atoms. Our investigations indicate that the formed (BaRb)+ molecules are weakly bound and that several secondary processes take place ranging from photodissociation of the (BaRb)+ molecule to reactive collisions with Rb atoms. I will explain how we can experimentally distinguish these processes and what the typical reaction rates are. Support from the German Research foundation DFG and the European Community is acknowledged.

  3. Solar Rotational Periodicities and the Semiannual Variation in the Solar Wind, Radiation Belt, and Aurora

    NASA Technical Reports Server (NTRS)

    Emery, Barbara A.; Richardson, Ian G.; Evans, David S.; Rich, Frederick J.; Wilson, Gordon R.

    2011-01-01

    The behavior of a number of solar wind, radiation belt, auroral and geomagnetic parameters is examined during the recent extended solar minimum and previous solar cycles, covering the period from January 1972 to July 2010. This period includes most of the solar minimum between Cycles 23 and 24, which was more extended than recent solar minima, with historically low values of most of these parameters in 2009. Solar rotational periodicities from S to 27 days were found from daily averages over 81 days for the parameters. There were very strong 9-day periodicities in many variables in 2005 -2008, triggered by recurring corotating high-speed streams (HSS). All rotational amplitudes were relatively large in the descending and early minimum phases of the solar cycle, when HSS are the predominant solar wind structures. There were minima in the amplitudes of all solar rotational periodicities near the end of each solar minimum, as well as at the start of the reversal of the solar magnetic field polarity at solar maximum (approx.1980, approx.1990, and approx. 2001) when the occurrence frequency of HSS is relatively low. Semiannual equinoctial periodicities, which were relatively strong in the 1995-1997 solar minimum, were found to be primarily the result of the changing amplitudes of the 13.5- and 27-day periodicities, where 13.5-day amplitudes were better correlated with heliospheric daily observations and 27-day amplitudes correlated better with Earth-based daily observations. The equinoctial rotational amplitudes of the Earth-based parameters were probably enhanced by a combination of the Russell-McPherron effect and a reduction in the solar wind-magnetosphere coupling efficiency during solstices. The rotational amplitudes were cross-correlated with each other, where the 27 -day amplitudes showed some of the weakest cross-correlations. The rotational amplitudes of the > 2 MeV radiation belt electron number fluxes were progressively weaker from 27- to 5-day periods

  4. The polysialyltransferase ST8Sia II/STX: posttranslational processing and role of autopolysialylation in the polysialylation of neural cell adhesion molecule.

    PubMed

    Close, B E; Wilkinson, J M; Bohrer, T J; Goodwin, C P; Broom, L J; Colley, K J

    2001-11-01

    The presence of alpha2,8-linked polysialic acid on the neural cell adhesion molecule (NCAM) is known to modulate cell interactions during development and oncogenesis. Two enzymes, the alpha2,8-polysialyltransferases ST8Sia IV()/PST and ST8Sia II()/STX are responsible for the polysialylation of NCAM. We previously reported that both ST8Sia IV/PST and ST8Sia II/STX enzymes are themselves modified by alpha2,8-linked polysialic acid chains, a process called autopolysialylation. In the case of ST8Sia IV/PST, autopolysialylation is not required for enzymatic activity. However, whether the autopolysialylation of ST8Sia II/STX is required for its ability to polysialylate NCAM is unknown. To understand how autopolysialylation impacts ST8Sia II/STX enzymatic activity, we employed a mutagenesis approach. We found that ST8Sia II/STX is modified by six Asn-linked oligosaccharides and that polysialic acid is distributed among the oligosaccharides modifying Asn 89, 219, and 234. Coexpression of a nonautopolysialylated ST8Sia II/STX mutant with NCAM demonstrated that autopolysialylation is not required for ST8Sia II/STX polysialyltransferase activity. In addition, catalytically active, nonautopolysialylated ST8Sia II/STX does not polysialylate any endogenous COS-1 cell proteins, highlighting the protein specificity of polysialylation. Furthermore, immunoblot analysis of NCAM polysialylation by autopolysialylated and nonautopolysialylated ST8Sia II/STX suggests that the NCAM is polysialylated to a higher degree by autopolysialylated ST8Sia II/STX. Therefore, we conclude that autopolysialylation of ST8Sia II/STX, like that of ST8Sia IV/PST, is not required for, but does enhance, NCAM polysialylation.

  5. ZRBA1, a Mixed EGFR/DNA Targeting Molecule, Potentiates Radiation Response Through Delayed DNA Damage Repair Process in a Triple Negative Breast Cancer Model

    SciTech Connect

    Heravi, Mitra; Kumala, Slawomir; Rachid, Zakaria; Jean-Claude, Bertrand J.; Radzioch, Danuta; Muanza, Thierry M.

    2015-06-01

    Purpose: ZRBA1 is a combi-molecule designed to induce DNA alkylating lesions and to block epidermal growth factor receptor (EGFR) TK domain. Inasmuch as ZRBA1 downregulates the EGFR TK-mediated antisurvival signaling and induces DNA damage, we postulated that it might be a radiosensitizer. The aim of this study was to further investigate the potentiating effect of ZRBA1 in combination with radiation and to elucidate the possible mechanisms of interaction between these 2 treatment modalities. Methods and Materials: The triple negative human breast MDA-MB-468 cancer cell line and mouse mammary cancer 4T1 cell line were used in this study. Clonogenic assay, Western blot analysis, and DNA damage analysis were performed at multiple time points after treatment. To confirm our in vitro findings, in vivo tumor growth delay assay was performed. Results: Our results show that a combination of ZRBA1 and radiation increases the radiation sensitivity of both cell lines significantly with a dose enhancement factor of 1.56, induces significant numbers of DNA strand breaks, prolongs higher DNA damage up to 24 hours after treatment, and significantly increases tumor growth delay in a syngeneic mouse model. Conclusions: Our data suggest that the higher efficacy of this combination could be partially due to increased DNA damage and delayed DNA repair process and to the inhibition of EGFR. The encouraging results of this combination demonstrated a significant improvement in treatment efficiency and therefore could be applicable in early clinical trial settings.

  6. Nonsequential double ionization of molecules

    SciTech Connect

    Prauzner-Bechcicki, Jakub S.; Sacha, Krzysztof; Zakrzewski, Jakub; Eckhardt, Bruno

    2005-03-01

    Double ionization of diatomic molecules by short linearly polarized laser pulses is analyzed. We consider the final stage of the ionization process, that is the decay of a highly excited two electron molecule, which is formed after rescattering. The saddles of the effective adiabatic potential energy close to which simultaneous escape of electrons takes place are identified. Numerical simulations of the ionization of molecules show that the process can be dominated by either sequential or nonsequential events. In order to increase the ratio of nonsequential to sequential ionizations very short laser pulses should be applied.

  7. Single-molecule electrophoresis

    SciTech Connect

    Castro, A.; Shera, E.B.

    1995-09-15

    A novel method for the detection and identification of single molecules in solution has been devised, computer simulated, and experimentally achieved. The technique involves the determination of electrophoretic velocities by measuring the time required for individual molecules to travel a fixed distance between two laser beams. Computer simulations of the process were performed before-hand in order to estimate the experimental feasibility of the method and to determine the optimum values for the various experimental parameters. Examples of the use of the technique for the ultrasensitive detection and identification of rhodamine-6G, a mixture of DNA restriction fragments, and a mixture of proteins in aqueous solution are presented. 20 refs., 8 figs.

  8. Indan-1,3-dione electron-acceptor small molecules for solution-processable solar cells: a structure-property correlation.

    PubMed

    Winzenberg, Kevin N; Kemppinen, Peter; Scholes, Fiona H; Collis, Gavin E; Shu, Ying; Singh, Th Birendra; Bilic, Ante; Forsyth, Craig M; Watkins, Scott E

    2013-07-18

    A structure-device performance correlation in bulk heterojunction solar cells for new indandione-derived small molecule electron acceptors, FEHIDT and F8IDT, is presented. Devices based on the former exhibit higher power conversion efficiency (2.4%) and higher open circuit voltage, a finding consistent with reduced intermolecular interactions. PMID:23739171

  9. Randomized equivalence trial of intensive and semiannual applications of fluoride varnish in the primary dentition.

    PubMed

    Weinstein, P; Spiekerman, C; Milgrom, P

    2009-01-01

    For children in the primary dentition with high caries prevalence the standard semiannual application of fluoride varnish may not be successful in preventing tooth decay. Oftentimes this population is mobile and does not receive consistent preventive care. This trial tested whether an intensive fluoride 5% sodium varnish regimen (three applications/2 weeks) applied annually has an equivalent effect on caries progression in the primary dentition compared to single applications applied semiannually. This study was a randomized clinical trial with two treatment groups. All participants (n = 600; mean age +/- SD = 55.3 +/- 4.6 months) received three varnish applications (active varnish or placebo) at semiannual visits over 3 years. Once per year the intensive-treatment group received one set of three active treatments and three placebo treatments 6 months later, each time within 2 weeks. The standard group received one active and two placebo treatments every 6 months. Children were assessed clinically at baseline and 12, 24 and 36 months after the initiation of the study. The mean (SD) numbers of newly decayed primary tooth surfaces observed over 3 years were 9.8 (8.6) and 7.4 (7.7) in the intensive and standard groups, respectively. The adjusted rate ratio was 1.13 (95% CI = 0.94-1.37, p = 0.20). In conclusion, the trial failed to demonstrate clear evidence of a difference in efficacy. However, differences of up to 36% greater rates of caries in the intensive group could not be ruled out, thus equivalence of the treatments cannot be concluded.

  10. Randomized Equivalence Trial of Intensive and Semiannual Applications of Fluoride Varnish in the Primary Dentition

    PubMed Central

    Weinstein, P.; Spiekerman, C.; Milgrom, P.

    2009-01-01

    For children in the primary dentition with high caries prevalence the standard semiannual application of fluoride varnish may not be successful in preventing tooth decay. Oftentimes this population is mobile and does not receive consistent preventive care. This trial tested whether an intensive fluoride 5% sodium varnish regimen (three applications/2 weeks) applied annually has an equivalent effect on caries progression in the primary dentition compared to single applications applied semiannually. This study was a randomized clinical trial with two treatment groups. All participants (n = 600; mean age ± SD = 55.3 ± 4.6 months) received three varnish applications (active varnish or placebo) at semiannual visits over 3 years. Once per year the intensive-treatment group received one set of three active treatments and three placebo treatments 6 months later, each time within 2 weeks. The standard group received one active and two placebo treatments every 6 months. Children were assessed clinically at baseline and 12, 24 and 36 months after the initiation of the study. The mean (SD) numbers of newly decayed primary tooth surfaces observed over 3 years were 9.8 (8.6) and 7.4 (7.7) in the intensive and standard groups, respectively. The adjusted rate ratio was 1.13 (95% CI = 0.94–1.37, p = 0.20). In conclusion, the trial failed to demonstrate clear evidence of a difference in efficacy. However, differences of up to 36% greater rates of caries in the intensive group could not be ruled out, thus equivalence of the treatments cannot be concluded. PMID:20016179

  11. Solution-Processable Small Molecules for High-Performance Organic Solar Cells with Rigidly Fluorinated 2,2'-Bithiophene Central Cores.

    PubMed

    Wang, Zhenguo; Li, Zuojia; Liu, Jiang; Mei, Jun; Li, Kai; Li, Ying; Peng, Qiang

    2016-05-11

    Small molecules containing an oligothiophene backbone are simple but effective donor materials for organic solar cells (OSCs). In this work, we incorporated rigid 2,2'-bithiophene (BT) or fluorinated 2,2'-bithiophene (FBT) as the central unit and synthesized two novel small molecules (TTH-D3TRh and TTF-D3TRh) with an oligothiophene backbone and 3-ethylrhodanine end groups. Both molecules exhibit good thermal stability as well as strong and broad absorption. The fluorination of the BT central unit made TTF-D3TRh possess a relatively lower-lying HOMO energy level, better molecular stacking, and higher mobility in comparison with those of TTH-D3TRh. Conventional OSCs were fabricated to evaluate the photovoltaic property of these two molecules. Without extra post-treatments, the conventional devices based on TTH-D3TRh and TTF-D3TRh showed high PCEs of 5.00 and 5.80%, respectively. The TTF-D3TRh device exhibited a higher performance, which can be attributed to the improved Voc of 0.92 V, Jsc of 10.04 mA cm(-2), and FF of 62.8%. Using an inverted device structure, the OSCs based on TTH-D3TRh and TTF-D3TRh showed largely elevated PCEs of 5.89 and 7.14%, respectively. The results indicated that the structurally simple TTH-D3TRh and TTF-D3TR molecules are potential donor candidates for achieving highly efficient OSCs. The strategy of fluorination and rigidity designation is an effective approach to develop oligothiophene-based small molecular donors for highly efficient solar cell applications. PMID:27097642

  12. Solution-Processable Small Molecules for High-Performance Organic Solar Cells with Rigidly Fluorinated 2,2'-Bithiophene Central Cores.

    PubMed

    Wang, Zhenguo; Li, Zuojia; Liu, Jiang; Mei, Jun; Li, Kai; Li, Ying; Peng, Qiang

    2016-05-11

    Small molecules containing an oligothiophene backbone are simple but effective donor materials for organic solar cells (OSCs). In this work, we incorporated rigid 2,2'-bithiophene (BT) or fluorinated 2,2'-bithiophene (FBT) as the central unit and synthesized two novel small molecules (TTH-D3TRh and TTF-D3TRh) with an oligothiophene backbone and 3-ethylrhodanine end groups. Both molecules exhibit good thermal stability as well as strong and broad absorption. The fluorination of the BT central unit made TTF-D3TRh possess a relatively lower-lying HOMO energy level, better molecular stacking, and higher mobility in comparison with those of TTH-D3TRh. Conventional OSCs were fabricated to evaluate the photovoltaic property of these two molecules. Without extra post-treatments, the conventional devices based on TTH-D3TRh and TTF-D3TRh showed high PCEs of 5.00 and 5.80%, respectively. The TTF-D3TRh device exhibited a higher performance, which can be attributed to the improved Voc of 0.92 V, Jsc of 10.04 mA cm(-2), and FF of 62.8%. Using an inverted device structure, the OSCs based on TTH-D3TRh and TTF-D3TRh showed largely elevated PCEs of 5.89 and 7.14%, respectively. The results indicated that the structurally simple TTH-D3TRh and TTF-D3TR molecules are potential donor candidates for achieving highly efficient OSCs. The strategy of fluorination and rigidity designation is an effective approach to develop oligothiophene-based small molecular donors for highly efficient solar cell applications.

  13. Ultrafast electron diffraction from aligned molecules

    SciTech Connect

    Centurion, Martin

    2015-08-17

    The aim of this project was to record time-resolved electron diffraction patterns of aligned molecules and to reconstruct the 3D molecular structure. The molecules are aligned non-adiabatically using a femtosecond laser pulse. A femtosecond electron pulse then records a diffraction pattern while the molecules are aligned. The diffraction patterns are then be processed to obtain the molecular structure.

  14. TFE Verification Program: Semiannual report for the period ending April 30, 1989

    SciTech Connect

    Not Available

    1989-09-01

    The objective of the semiannual progress report is to summarize the technical results obtained during the latest reporting period. The information presented herein will include evaluated test data, design evaluations, the results of analyses and the significance of results. The program objective is to demonstrate the technology readiness of a TFE suitable for use as the basic element in a thermionic reactor with electric power output in the 0.5 to 5.0 MW(e) range, and a full-power life of 7 years. 55 figs., 30 tabs.

  15. Fusion materials semiannual progress report for the period ending June 30, 1998

    SciTech Connect

    Burn, G.

    1998-09-01

    This is the twenty-fourth in a series of semiannual technical progress reports on fusion materials. This report combines the full spectrum of research and development activities on both metallic and non-metallic materials with primary emphasis on the effects of the neutronic and chemical environment on the properties and performance of materials for in-vessel components. This effort forms one element of the materials program being conducted in support of the Fusion Energy Sciences Program of the US Department of Energy. Selected papers have been indexed separately for inclusion in the Energy Science and Technology Database.

  16. Fusion reactor materials semiannual progress report for the period ending March 31, 1993

    SciTech Connect

    Not Available

    1993-07-01

    This is the fourteenth in a series of semiannual technical progress reports on fusion reactor materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials programs being conducted in support of the Magnetic Fusion Energy Program of the US Depart of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. Separate abstracts were prepared for each individual section.

  17. Collation of monthly and semiannual reports covering instrumentation at the Decade 80 house in Tucson, Arizona

    NASA Technical Reports Server (NTRS)

    1978-01-01

    The Decade 80 solar house, located in Tucson, Arizona, was built to show the use of copper in home building and to demonstrate the use of solar energy to provide space heating and cooling and domestic hot water. The auxiliary energy sources are electrical resistance heating for the domestic hot water and a gas fired boiler for space heating and operation of the absorption air conditioning units. The Semi-Annual report gives an overview of the instrumentation effort with the back-up monthly reports reflecting more detail of the effort that went into the implementation of the data acquisition system.

  18. TFE verification program: Semiannual report for the period ending April 30, 1988

    SciTech Connect

    Not Available

    1988-06-01

    The objective of the semiannual progress report is to summarize the technical results obtained during the latest reporting period. The information presented herein will include evaluated test data, design evaluations, the results of analyses and the significance of results. The program objective is to demonstrate the technology readiness of a Thermionic Fuel Element suitable for use as the basic element in a thermionic reactor with electric power output in the 0.5 to 5.0 MW(e) range, and a full-power life of 7 years. 14 refs., 107 figs., 35 tabs.

  19. Fusion reactor materials: Semiannual progress report for the period ending March 31, 1987

    SciTech Connect

    none,

    1987-09-01

    This is the second in a series of semiannual technical progress reports on fusion reactor materials. This report combines research and development activities in the following areas: (1) Alloy Development for Irradiation Performance; (2) Damage Analysis and Fundamental Studies; and (3) Special Purpose Materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials program being conducted in support of the Magnetic Fusion Energy Program of the US Department of Energy. Separate analytics were prepared for the reports in this volume.

  20. Fusion Materials Semiannual Progress Report for the Period Ending June 30, 1999

    SciTech Connect

    Rowcliffe, A.F.

    1999-09-01

    This is the twenty-sixth in a series of semiannual technical progress reports on fusion materials. This report combines the full spectrum of research and development activities on both metallic and non-metallic materials with primary emphasis on the effects of the neutronic and chemical environment on the properties and performance of materials for in-vessel components. This effort forms one element of the materials program being conducted in support of the Fusion Energy Sciences Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and its reported separately.

  1. Fusion Materials Semiannual Progress Report for Period Ending December 31, 1998

    SciTech Connect

    Rowcliff, A.F.; Burn, G.

    1999-04-01

    This is the twenty-fifth in a series of semiannual technical progress reports on fusion materials. This report combines the full spectrum of research and development activities on both metallic and non-metallic materials with primary emphasis on the effects of the neutronic and chemical environment on the properties and performance of materials for in-vessel components. This effort forms one element of the materials program being conducted in support of the Fusion Energy Sciences Program of the U.S. Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately.

  2. Design and properties of intermediate-sized narrow band-gap conjugated molecules relevant to solution-processed organic solar cells.

    PubMed

    Liu, Xiaofeng; Sun, Yanming; Hsu, Ben B Y; Lorbach, Andreas; Qi, Li; Heeger, Alan J; Bazan, Guillermo C

    2014-04-16

    Increases in the molecular length of narrow band gap conjugated chromophores reveal potentially beneficial optical and electronic properties, thermal stabilities, and high power conversion efficiencies when integrated into optoelectronic devices, such as bulk heterojunction organic solar cells. With the objective of providing useful information for understanding the transition from small-sized molecules to polymers, as well as providing a general chemical design platform for extracting relationships between molecular structure and bulk properties, we set out to vary the electron affinity of the molecular backbone. Therefore, a series of donor (D)-acceptor (A) alternating narrow band gap conjugated chromophores were synthesized based on the general molecular frameworks: D(1)-A(1)-D(2)-A(2)-D(2)-A(1)-D(1) and D(1)-A(1)-D(2)-A(2)-D(2)-A(2)-D(2)-A(1)-D(1). When the central electron-accepting moiety (A(2)) was varied or modified, two classes of molecules could be compared. First, we showed that the alteration of one single electron-accepting group, while maintaining the shape of the molecular framework, can effectively impact the optical properties and energy levels of the molecules. DFT ground state structure optimizations show similar "U" shape conformations among these molecules. Second, we examined how the site-specific introduction of fluorine atom(s) modifies the thermal properties in the solid state, while maintaining relatively similar optical and electrochemical features of interest. Structure-property relationship of such molecular systems could be rationally evaluated in the aspects of thermal-responsive molecular organizations in the solid state and dipole moments both in the ground and excited states. The impact of molecular structure on charge carrier mobilities in field effect transistors and the performance of photovoltaic devices were also studied.

  3. 78 FR 31558 - Medicare Program; Second Semi-Annual Meeting of the Advisory Panel on Hospital Outpatient Payment...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-05-24

    ... the Advisory Panel on Hospital Outpatient Payment (HOP Panel) August 26-27, 2013 AGENCY: Centers for...: This notice announces the second semi-annual meeting of the Advisory Panel on Hospital Outpatient... Classification (APC) groups and their associated weights, and hospital outpatient therapeutic...

  4. 78 FR 13346 - Medicare Program; Changes to the Semi-Annual Meeting of the Advisory Panel on Hospital Outpatient...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-02-27

    ... Federal Register (77 FR 70447) announcing the first semi-annual meeting of the Advisory Panel on Hospital... Meeting of the Advisory Panel on Hospital Outpatient Payment (HOP Panel)--March 11 and March 12, 2013... Panel on Hospital Outpatient Payment (HOP Panel)--March 11 and 12, 2013.'' DATES: Monday, March 11,...

  5. 78 FR 59047 - 30-Day Notice of Proposed Information Collection: Semi-Annual Labor Standards Enforcement Report...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-09-25

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF HOUSING AND URBAN DEVELOPMENT 30-Day Notice of Proposed Information Collection: Semi-Annual Labor Standards...: Colette Pollard, Reports Management Officer, QDAM, Department of Housing and Urban Development, 451...

  6. 78 FR 45260 - 60-Day Notice of Proposed Information Collection: Semi-annual Labor Standards Enforcement Report...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-26

    ... URBAN DEVELOPMENT 60-Day Notice of Proposed Information Collection: Semi-annual Labor Standards Enforcement Report- Local Contracting Agencies (HUD Programs) AGENCY: Office of Labor Relation, HUD. ACTION..., Office of labor Relation, Department of Housing and Urban Development, 451 7th Street SW., Room...

  7. Data Summary Report for the 1998 Semiannual Tritium Surveys for Fourmile Branch and the F- and H-Area Seeplines

    SciTech Connect

    Koch, J.

    1999-01-26

    This report presents a summary of the definitive data validation and verification for the 1998 semiannual tritium surveys for Fourmile Branch and the F- and H-Area Seeplines. The project was performed under the direction of WSRC EAS/Ecology. This report was prepared under the direction of EPD/EMS.

  8. 49 CFR Appendix B to Part 40 - DOT Drug Testing Semi-Annual Laboratory Report to Employers

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 49 Transportation 1 2010-10-01 2010-10-01 false DOT Drug Testing Semi-Annual Laboratory Report to Employers B Appendix B to Part 40 Transportation Office of the Secretary of Transportation PROCEDURES FOR TRANSPORTATION WORKPLACE DRUG AND ALCOHOL TESTING PROGRAMS Pt. 40, App. B Appendix B to Part 40—DOT Drug...

  9. 49 CFR Appendix C to Part 40 - DOT Drug Testing Semi-Annual Laboratory Report to DOT

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... Semi-Annual Laboratory Report to DOT Mail, fax, or e-mail to: U.S. Department of Transportation, Office.... Fax: (202) 366-3897. E-mail: ODAPCWebMail@dot.gov. The following items are required on each report...-AM (number) (d) Phencyclidine (number) (e) Amphetamines (number) (1) Amphetamine (number)...

  10. Prospects for Improving Document Delivery. Minutes of the Semiannual Meeting (101st, Arlington, Virginia, October 13-14, 1982).

    ERIC Educational Resources Information Center

    Daval, Nicola, Ed.

    This set of minutes from a semiannual meeting of the Association of Research Libraries (ARL) includes three presentations: "The Economics of Document Delivery" by Donald B. Simpson, "Electronic Journal Publishing and Libraries" by Jay K. Lucker, and "Policies and Controversies" by Hugh C. Atkinson. Atkinson reviews copyright issues,…

  11. Melatonin: a multitasking molecule.

    PubMed

    Reiter, Russel J; Tan, Dun-Xian; Fuentes-Broto, Lorena

    2010-01-01

    Melatonin (N-acetyl-5-methoxytryptamine) has revealed itself as an ubiquitously distributed and functionally diverse molecule. The mechanisms that control its synthesis within the pineal gland have been well characterized and the retinal and biological clock processes that modulate the circadian production of melatonin in the pineal gland are rapidly being unravelled. A feature that characterizes melatonin is the variety of mechanisms it employs to modulate the physiology and molecular biology of cells. While many of these actions are mediated by well-characterized, G-protein coupled melatonin receptors in cellular membranes, other actions of the indole seem to involve its interaction with orphan nuclear receptors and with molecules, for example calmodulin, in the cytosol. Additionally, by virtue of its ability to detoxify free radicals and related oxygen derivatives, melatonin influences the molecular physiology of cells via receptor-independent means. These uncommonly complex processes often make it difficult to determine specifically how melatonin functions to exert its obvious actions. What is apparent, however, is that the actions of melatonin contribute to improved cellular and organismal physiology. In view of this and its virtual absence of toxicity, melatonin may well find applications in both human and veterinary medicine.

  12. The development of coal-based technologies for Department of Defense facilities. Volume 2, Appendices. Semiannual technical progress report, September 28, 1994--March 27, 1995

    SciTech Connect

    Miller, B.G.; Bartley, D.A.; Hatcher, P.

    1996-10-15

    This semiannual progress report contains the following appendices: description of the 1,000 lb steam/h watertube research boiler; the Pennsylvania CGE model; Phase II, subtask 3.9 coal market analysis; the CGE model; and sector definition.

  13. [NEW INFORMATION ABOUT THE STRUCTURES FORMED BY FtsZ PROTEIN IN ESCHERICHIA COLI CELLS DURING DIVISION PROCESS OBTAINED BY SINGLE-MOLECULE LOCALIZATION MICROSCOPY].

    PubMed

    Vedyaykin, A D; Vishnyakov, I E; Polinovskaya, V S; Artamonova, I T; Khodorkovskii, M A; Sabantsev, A V

    2015-01-01

    FtsZ--a bacterial tubulin homolog--is one of the key bacterial division proteins, forming a contractile Z-ring at the midcell of dividing bacteria. In this work immunofluorescent labeling was used in conjunction with single-molecule localization microscopy (SMLM) to visualize native structures formed by FtsZ protein in Escherichia coli cells. This approach allowed the reorganization of FtsZ structures during cytokinesis to be visualized step-by-step. New data was obtained that support the hypothesis that the Z-ring is a spiral structure that constricts during division, assisting the formation of the septum between daughter cells.

  14. Acquired and congenital cholesteatoma: determination of tumor necrosis factor-alpha, intercellular adhesion molecule-1, interleukin-1-alpha and lymphocyte functional antigen-1 in the inflammatory process.

    PubMed

    Akimoto, R; Pawankar, R; Yagi, T; Baba, S

    2000-01-01

    The molecular and cellular factors resulting in the pathologic features of acquired and congenital cholesteatomas are not completely known. Recently, proinflammatory cytokines like interleukin-1 alpha (IL-1 alpha) and tumor necrosis factor-alpha (TNF-alpha) have been shown to induce bone resorption, in vitro. To elucidate the key molecules involved in bone resorption and cell infiltration associated with cholesteatoma, we examined the in vivo levels of IL-1 alpha and TNF-alpha, intercellular adhesion molecule-1 (ICAM-1) and lymphocyte functional antigen-1 (LFA-1) in acquired and congenital cholesteatomas, by reverse transcriptase-polymerase chain reaction, immunohistochemistry, and ELISA. Increased levels of IL-1 and TNF-alpha were detected in both types of cholesteatomas as compared to normal skin. Increased ICAM-1 expression and LFA-1+ cells were detected in acquired but not congenital cholesteatoma. Strong correlation was detected between TNF-alpha and bone resorption in both types of cholesteatoma, and between TNF-alpha and ICAM, TNF-alpha and severity of infection, or cell infiltration in acquired cholesteatoma. No correlation existed between various parameters and IL-1 alpha. These results suggest that TNF-alpha may play a crucial role in the pathogenesis of both acquired and congenital cholesteatomas by regulating bone resorption and cell infiltration.

  15. HTGR generic technology program. Semiannual report ending March 31, 1980

    SciTech Connect

    Not Available

    1980-05-01

    This document reports the technical accomplishments on the HTGR Generic Technology Program at General Atomic during the first half of FY-80. It covers a period when the design direction of the National HTGR Program is in the process of an overall review. The HTGR Generic Technology Program activities have continued so as to provide the basic technology required for all HTGR applications. The activities include the need to develop an MEU fuel and the need to qualify materials and components for the higher temperatures of the gas turbine and process heat plants.

  16. Proceedings of the First Semiannual Distributed Receiver Program Review

    NASA Technical Reports Server (NTRS)

    1980-01-01

    Point focus and line focus distributed receiver solar thermal technology for the production of electric power and of industrial process heat is addressed. Concentrator, receiver, and power conversion development are covered along with hardware tests and evaluation. Mass production costing, parabolic dish applications, and trough and bowl systems are included.

  17. DNA sequences, recombinant DNA molecules and processes for producing the A and B subunits of cholera toxin and preparations containing so-obtained subunit or subunits

    SciTech Connect

    Harford, N.; De Wilde, M.

    1987-05-19

    A recombinant DNA molecule is described comprising at least a portion coding for subunits A and B of cholera toxin, or a fragment or derivative of the portion wherein the fragment or derivative codes for a polypeptide have an activity which can induce an immune response to subunit A; can induce an immune response to subunit A and cause epithelial cell penetration and the enzymatic effect leading to net loss of fluid into the gut lumen; can bind to the membrane receptor for the B subunit of cholera toxin; can induce an immune response to subunit B; can induce an immune response to subunit B and bind to the membrane receptor; or has a combination of the activities.

  18. Traversing the polymorphic landscape through tuning molecule-molecule, molecule-substrate and molecule-solvent interactions

    NASA Astrophysics Data System (ADS)

    Purdum, Geoffrey; Gessner, Thomas; Weitz, R. Thomas; Loo, Yueh-Lin

    As subtle changes in the crystalline packing motif of molecular semiconductors can have a large impact on charge transport, a thorough understanding of the accessibility of polymorphs in thin films is needed. Using a series of core-chlorinated naphthalene tetracarboxylic diimides, we demonstrate that the choice of the alkyl substituents at the imide functionalities, as well as the choice of substrate and post-deposition processing conditions, tune the relative strengths of molecule-molecule, molecule-substrate and molecule-solvent interactions, providing a handle over polymorphic selection. We access the triclinic polymorph of NTCDI-CH2C3F7 in thermally evaporated thin films; solvent-vapor annealing induces a reversible transformation to its monoclinic polymorph. The addition of a fluoromethylene group in the alkyl substituent increases molecule-molecule interactions and, accordingly, improves the stability of its triclinic polymorph; this derivative does not undergo a polymorphic transformation with any of the post-deposition conditions we have explored.

  19. A small molecule TrkB/TrkC neurotrophin receptor co-activator with distinctive effects on neuronal survival and process outgrowth.

    PubMed

    Yang, Tao; Massa, Stephen M; Tran, Kevin C; Simmons, Danielle A; Rajadas, Jayakumar; Zeng, Anne Y; Jang, Taichang; Carsanaro, Sara; Longo, Frank M

    2016-11-01

    Neurotrophin (NT) receptors are coupled to numerous signaling networks that play critical roles in neuronal survival and plasticity. Several non-peptide small molecule ligands have recently been reported that bind to and activate specific tropomyosin-receptor kinase (Trk) NT receptors, stimulate their downstream signaling, and cause biologic effects similar to, though not completely overlapping, those of the native NT ligands. Here, in silico screening, coupled with low-throughput neuronal survival screening, identified a compound, LM22B-10, that, unlike prior small molecule Trk ligands, binds to and activates TrkB as well as TrkC. LM22B-10 increased cell survival and strongly accelerated neurite outgrowth, superseding the effects of brain-derived neurotrophic factor (BDNF), NT-3 or the two combined. Additionally, unlike the NTs, LM22B-10 supported substantial early neurite outgrowth in the presence of inhibiting glycoproteins. Examination of the mechanisms of these actions suggested contributions of the activation of both Trks and differential interactions with p75(NTR), as well as a requirement for involvement of the Trk extracellular domain. In aged mice, LM22B-10 activated hippocampal and striatal TrkB and TrkC, and their downstream signaling, and increased hippocampal dendritic spine density. Thus, LM22B-10 may constitute a new tool for the study of TrkB and TrkC signaling and their interactions with p75(NTR), and provides groundwork for the development of ligands that stimulate unique combinations of Trk receptors and activity patterns for application to selected neuronal populations and deficits present in various disease states. PMID:27334657

  20. Single-molecule spectroscopy and femtosecond transient absorption studies on the excitation energy transfer process in ApcE(1-240) dimers.

    PubMed

    Long, Saran; Zhou, Meng; Tang, Kun; Zeng, Xiao-Li; Niu, Yingli; Guo, Qianjin; Zhao, Kai-Hong; Xia, Andong

    2015-05-28

    ApcE(1-240) dimers with one intrinsic phycocyanobilin (PCB) chromophore in each monomer that is truncated from the core-membrane linker (ApcE) of phycobilisomes (PBS) in Nostoc sp. PCC 7120 show a sharp and significantly red-shifted absorption. Two explanations either conformation-dependent Förster resonance energy transfer (FRET) or the strong exciton coupling limit have been proposed for red-shifted absorption. This is a classic example of the special pair in the photosynthetic light harvesting proteins, but the mechanism of this interaction is still a matter of intense debate. We report the studies using single-molecule and transient absorption spectra on the interaction in the special pair of ApcE dimers. Our results demonstrate the presence of conformation-dependent FRET between the two PCB chromophores in ApcE dimers. The broad distributions of fluorescence intensities, lifetimes and polarization difference from single-molecule measurements reveal the heterogeneity of local protein-pigment environments in ApcE dimers, where the same molecular structures but different protein environments are the main reason for the two PCB chromophores with different spectral properties. The excitation energy transfer rate between the donor and the acceptor about (110 ps)(-1) is determined from transient absorption measurements. The red-shifted absorption in ApcE dimers could result from more extending conformation, which shows another type of absorption redshift that does not depend on strong exciton coupling. The results here stress the importance of conformation-controlled spectral properties of the chemically identical chromophores, which could be a general feature to control energy/electron transfer, widely existing in the light harvesting complexes. PMID:25925197

  1. Ceramic Technology Project semiannual progress report, October 1992--March 1993

    SciTech Connect

    Johnson, D.R.

    1993-09-01

    This project was developed to meet the ceramic technology requirements of the OTS`s automotive technology programs. Although progress has been made in developing reliable structural ceramics, further work is needed to reduce cost. The work described in this report is organized according to the following work breakdown structure project elements: Materials and processing (monolithics [Si nitride, carbide], ceramic composites, thermal and wear coatings, joining, cost effective ceramic machining), materials design methodology (contact interfaces, new concepts), data base and life prediction (structural qualification, time-dependent behavior, environmental effects, fracture mechanics, nondestructive evaluation development), and technology transfer.

  2. Nuclear Technology Programs semiannual progress report, October 1990--March 1991

    SciTech Connect

    1992-12-01

    This document reports on the work done by the Nuclear Technology Programs of the Chemical Technology Division, Argonne National Laboratory, in the period October 1990--March 1991. These programs involve R&D in three areas: applied physical chemistry, separation science and technology, and nuclear waste management. The work in applied physical chemistry includes investigations into the processes that control the release and transpose of fission products under accident-like conditions in a light water reactor, the thermophysical properties of the metal fuel in the Integral Fast Reactor, and the properties of selected materials in environments simulating those of fusion energy systems. In the area of separation science and technology, the bulk of the effort is concerned with developing and implementing processes for the removal and concentration of actinides from waste streams contaminated by transuranic elements. In the area of waste management, investigations are underway on the performance of materials in projected nuclear repository conditions to provide input to the licensing of the nation`s high-level waste repositories.

  3. Nuclear technology programs. Semiannual progress report, April--September 1991

    SciTech Connect

    Not Available

    1993-07-01

    This document reports on the work done by the Nuclear Technology Programs of the Chemical Technology Division, Argonne National Laboratory, in the period April through September 1991. These programs involve R & D in three areas: applied physical chemistry, separation science and technology, and nuclear waste management. The work in applied physical chemistry includes investigations into the processes that control the release and transport of fission products under accident-like conditions in a light water reactor, the thermophysical properties of the metal fuel in the Integral Fast Reactor, and the properties of selected materials in environments simulating those of fusion energy systems. In the area of separation science and technology, the bulk of the effort is concerned with developing and implementing processes for the removal and concentration of actinides from waste streams contaminated by transuranic elements. In the area of waste management, investigations are underway on the performance of materials in projected nuclear repository conditions to provide input to the licensing of the nation`s high-level waste repositories.

  4. Nuclear technology programs; Semiannual progress report, October 1989--March 1990

    SciTech Connect

    Harmon, J.E.

    1992-01-01

    This document reports on the work done by the Nuclear Technology Programs of the Chemical Technology Division, Argonne National Laboratory, in the period October 1989--March 1990. These programs involve R&D in three areas: applied physical chemistry, separation science and technology, and nuclear waste management. The work in applied physical chemistry includes investigations into the processes that control the release and transport of fission products under accident-like conditions, the thermophysical properties of metal fuel and blanket materials of the Integral Fast Reactor, and the properties of selected materials in environments simulating those of fusion energy systems. In the area of separation science and technology, the bulk of the effort is concerned with developing and implementing processes for the removal and concentration of actinides from waste streams contaminated by transuranic elements. Another effort is concerned water waste stream generated in production of 2,4,6-trinitrotoluene. In the area of waste management, investigations are underway on the performance of materials in projected nuclear repository conditions to provide input to the licensing of the nation`s high-level waste repositories.

  5. Nuclear Technology Programs semiannual progress report, October 1988--March 1989

    SciTech Connect

    Harmon, J.E.

    1990-12-01

    This document reports on the work done by the Nuclear Technology Programs of the Chemical Technology Division, Argonne National Laboratory, in the period October 1988--March 1989. These programs involve R&D in three areas: applied physical chemistry, separation science and technology, and nuclear waste management. The work in applied physical chemistry includes investigations into the processes that control the release and transport of fission products under accident-like conditions, the thermophysical properties of metal fuel and blanket materials of the Integral Fast Reactor, and the properties of selected materials in environments simulating those of fusion energy systems. In the area of separation science and technology, the bulk of the effort is concerned with developing and implementing processes for the removal and concentration of actinides from waste streams contaminated by transuranic elements. Another effort is concerned with examining the feasibility of substituting low-enriched for high-enriched uranium in the production of fission product {sup 99}Mo. In the area of waste management, investigations are underway on the performance of materials in projected nuclear repository conditions to provide input to the licensing of the nation`s high-level waste repositories. 127 refs., 76 figs., 103 tabs.

  6. Nuclear Technology Programs semiannual progress report, April-- September 1990

    SciTech Connect

    Harmon, J.E.

    1992-06-01

    This document reports on the work done by the Nuclear Technology Programs of the Chemical Technology Division, Argonne National Laboratory, in the period April--September 1990. These programs involve R D in three areas: applied physical chemistry, separation science and technology, and nuclear waste management. The work in applied physical chemistry includes investigations into the processes that control the release and transport of fission products under accident-like conditions in a light water reactor, the thermophysical properties of the metal fuel in the Integral Fast Reactor, and the properties of selected materials in environments simulating those of fusion energy systems. In the area of separation science and technology, the bulk of the effort is concerned with developing and implementing processes for the removal and concentration of actinides from waste streams contaminated by transuranic elements. In the area of waste management, investigations are underway on the performance of materials in projected nuclear repository conditions to provide input to the licensing of the nation's high-level waste repositories.

  7. Nuclear Technology Programs semiannual progress report, April-- September 1990

    SciTech Connect

    Harmon, J.E.

    1992-06-01

    This document reports on the work done by the Nuclear Technology Programs of the Chemical Technology Division, Argonne National Laboratory, in the period April--September 1990. These programs involve R&D in three areas: applied physical chemistry, separation science and technology, and nuclear waste management. The work in applied physical chemistry includes investigations into the processes that control the release and transport of fission products under accident-like conditions in a light water reactor, the thermophysical properties of the metal fuel in the Integral Fast Reactor, and the properties of selected materials in environments simulating those of fusion energy systems. In the area of separation science and technology, the bulk of the effort is concerned with developing and implementing processes for the removal and concentration of actinides from waste streams contaminated by transuranic elements. In the area of waste management, investigations are underway on the performance of materials in projected nuclear repository conditions to provide input to the licensing of the nation`s high-level waste repositories.

  8. Office of Inspector General semiannual report to Congress, April 1--September 30, 1995

    SciTech Connect

    1995-10-01

    This Office of Inspector General Semiannual Report to the Congress covers the period from April 1 through September 30, 1995. The report summarizes significant audit, inspection, and investigative accomplishments for the reporting period, a large portion of which facilitated Department of Energy management efforts to improve management controls and ensure efficient and effective operation of its programs. Narratives of the most significant reports are grouped by six primary performance measures which the Office of Inspector General uses to gauge its attainment of the outcomes established in the Office of Inspector General Strategic Plan. The common thread that ties the performance measures together is their emphasis on supporting Department efforts to produce high quality products at the lowest possible cost to the taxpayer. The six performance measures present outcomes of Office of Inspector General work in terms of improvements in Department programs and operations.

  9. Semiannual report to Congress on Inspector General audit reports, April 1, 1993--September 30, 1993

    SciTech Connect

    Not Available

    1993-11-01

    This is the Secretary of Energy`s ninth Semiannual Report to Congress to be submitted under the Inspector General Act of 1978, as amended. Pursuant to the Inspector General Act Amendments of 1988 (Public Law 100-504), agency heads are to report to Congress on the status of final action taken on audit report recommendations. This report complements a report prepared by the Department`s Office of Inspector General that provides information on audit reports issued during the period and on the status of management decisions made on Inspector General audit reports. During the period covered by this report, April 1 through September 30, 1993, the Department took final action on four contract and financial assistance audit reports. At the end of the period only three reports awaited final action. With regard to operational, financial, and preaward audits, final action was taken on 41 reports, resulting in 93 audit reports needing final action at the end of the period.

  10. Fusion reactor materials. Semiannual progress report for period ending September 30, 1993

    SciTech Connect

    Rowcliffe, A.F.; Burn, G.L.; Knee`, S.S.; Dowker, C.L.

    1994-02-01

    This is the fifteenth in a series of semiannual technical progress reports on fusion reactor materials. This report combines research and development activities which were previously reported separately in the following progress reports: Alloy Development for Irradiation Performance; Damage Analysis and Fundamental Studies; Special purpose Materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials programs being conducted in support of the Magnetic Fusion Energy Program of the U.S. Department of Energy. The Fusion Reactor Materials Program is a national effort involving several national laboratories, universities, and industries. The purpose of this series of reports is to provide a working technical record for the use of the program participants, and to provide a means of communicating the efforts of materials scientists to the rest of the fusion community, both nationally and worldwide.

  11. Semi-annual report of the Department of Energy, Office of Environmental Management, Quality Assessment Program

    SciTech Connect

    Greenlaw, P.D.; Minick, S.K.

    1998-07-01

    This Quality Assessment Program (QAP) is designed to test the quality of the environmental measurements being reported to the Department of Energy by its contractors. Since 1976, real or synthetic environmental samples that have been prepared and thoroughly analyzed at the Environmental Measurements Laboratory (EML) have been distributed at first quarterly and then semi-annually to these contractors. Their results, which are returned to EML within 90 days, are compiled with EML`s results and are reported back to the participating contractors 30 days later. This report presents the results from the analysis of the 48th set of environmental quality assessment samples (QAP XLVIII) that were received on or before June 1, 1998.

  12. TFE Verification Program: Semiannual report for the period ending September 30, 1987

    SciTech Connect

    Not Available

    1988-03-01

    The objective of the semiannual progress report is to summarize the technical results obtained during the latest reporting period. The information presented herein will include evaluated test data, design evaluations, the results of analyses and the significance of results. The program objective is to demonstrate the technology readiness of a TFE suitable for use as the basic element in a thermionic reactor with electric power output in the 0.5 to 5.0 MW(e) range, and a full-power life of 7 years. The TFE Verification Program builds directly on the technology and data base developed in the 1960s and early 1970s in an AEC/NASA program, and in the SP-100 program conducted in 1983, 1984 and 1985. In the SP-100 program, the attractive features of thermionic power conversion technology were recognized, but concern was expressed over the lack of fast reactor irradiation data. The TFE Verification Program addresses this concern.

  13. TFE Verification Program: Semiannual report for the period ending October 31, 1988

    SciTech Connect

    Not Available

    1989-01-01

    The objective of the semiannual progress report is to summarize the technical results obtained during the latest reporting period. The information presented herein will include evaluated test data, design evaluations, the results of analyses and the significance of results. The program objective is to demonstrate the technology readiness of a TFE suitable for use as the basic element in a thermionic reactor with electric power output in the 0.5 to 5.0 MW(e) range, and a full-power life of 7 years. The TFE Verification Program builds directly on the technology and data base developed in the 1960s and early 1970s in an AEC/NASA program, and in the SP-100 program conducted in 1983, 1984 and 1985. In the SP-100 program, the attractive features of thermionic power conversion technology were recognized, but concern was expressed over the lack of fast reactor irradiation data. 65 figs., 36 tabs.

  14. NNWSI waste from testing at Argonne National Laboratory. Semiannual report, July-December 1985

    SciTech Connect

    Bates, J.K.; Gerding, T.J.; Abrajano, T.A. Jr.; Ebert, W.

    1986-03-01

    The Nevada Nuclear Waste Storage Investigations (NNWSI) Project is investigating the volcanic tuff beds of Yucca Mountain, Nevada, as a potential location for a high-level radioactive waste repository. As part of the waste package development portion of this project, experiments are being performed by the Chemical Technology Division of Argonne National Laboratory to study the behavior of the waste forms under anticipated repository conditions. These experiments include (1) the development and performance of a test to measure waste form behavior in unsaturated conditions and (2) the performance of tests designed to study the behavior of waste package components in an irradiated environment. Previous reports document developments in these areas through 1984. This report summarizes progress in 1985. Reports will be issued semi-annually hereafter.

  15. Office of Inspector General semiannual report to Congress, October 1, 1997--March 31, 1998

    SciTech Connect

    1998-04-01

    This Office of Inspector General (OIG) Semiannual Report to the Congress covers the period from October 1, 1997, through March 31, 1998. The report summarizes significant audit, inspection, and investigative accomplishments for the reporting period that facilitated Department of Energy (Department) efforts to improve management controls and ensure efficient and effective operation of its programs. This report highlights OIG accomplishments in support of its Strategic Plan. Narratives of the Office`s most significant reports are grouped by the strategic goals against which the OIG measures its performance. To put the OIG accomplishments for this reporting period in context, the following statistical information is provided: audit and inspection reports issued -- 47; recommendations that funds be put to better use -- $356,257,856; management commitment to taking corrective actions -- $289,106,445; criminal indictments/convictions -- 8; fines and recoveries -- $1,612,932; and investigative reports to management recommending positive change -- 21.

  16. NRC regulatory agenda: Semiannual report, January--June 1997. Volume 16, Number 1

    SciTech Connect

    1997-08-01

    The Regulatory Agenda is a semiannual compilation of all rules on which the NRC has recently completed action, or has proposed action, or is considering action, and of all petitions for rulemaking that the NRC has received that are pending disposition. The agenda consists of two sections that have been updated through June 30, 1997. Section 1, ``Rules,`` includes (A) rules on which final action has been taken since December 31, 1996, the closing date of the last NRC Regulatory Agenda; (B) rules published previously as proposed rules on which the Commission has not taken final action; (C) rules published as advance notices of proposed rulemaking for which neither a proposed nor final rule has been issued; and (D) unpublished rules on which the NRC expects to take action. Section 2, ``Petitions for Rulemaking,`` includes (A) petitions denied or incorporated into final rules since December 31, 1996; (B) petitions incorporated into proposed rules; and (C) petitions pending staff review.

  17. Förster and Dexter energy-transfer processes in fluorescent BAlq thin films doped with phosphorescent Ir(ppy)3 molecules

    NASA Astrophysics Data System (ADS)

    Tanaka, Isao; Tabata, Yuichiro; Tokito, Shizuo

    2006-04-01

    We studied the photoluminescence proprieties of bis(2-methyl-8-quinolinato)-4-phenylphenolate aluminum (BAlq) thin films doped with fac tris(2-phenylpyridine) iridium [Ir(ppy)3] over a wide temperature range from 8 to 295 K. The efficient Förster and Dexter energy transfers between the fluorescent BAlq molecule and the phosphorescent Ir(ppy)3 one enabled us to observe strong yellow phosphorescence from BAlq, where Ir(ppy)3 plays an important role as a phosphorescent sensitizer for BAlq. It was found that BAlq acts not only as a donor but also as an acceptor in the energy transfer between BAlq and Ir(ppy)3. The triplet energy of BAlq was estimated to be 2.18 eV from the highest energy peak of the phosphorescence spectra, and the phosphorescence lifetime was 16 ms at 8 K. Furthermore, it was revealed from the temperature dependence of the photoluminescence intensity that the triplet-excited states in BAlq are in thermal equilibrium with those in Ir(ppy)3 at temperatures above ~200 K in the BAlq:Ir(ppy)3 system.

  18. Ceramic Technology Project semiannual progress report, April 1992--September 1992

    SciTech Connect

    Johnson, D.R.

    1993-07-01

    This project was developed to meet the ceramic technology requirements of the DOE Office of Transportation Systems` automotive technology programs. Significant progress in fabricating ceramic components for DOE, NASA, and DOE advanced heat engine programs show that operation of ceramic parts in high-temperature engines is feasible; however, addition research is needed in materials and processing, design, and data base and life prediction before industry will have a sufficient technology base for producing reliable cost-effective ceramic engine components commercially. A 5-yr project plan was developed, with focus on structural ceramics for advanced gas turbine and diesel engines, ceramic bearings and attachments, and ceramic coatings for thermal barrier and wear applications in these engines.

  19. Ceramic Technology Project. Semiannual progress report, April 1991--September 1991

    SciTech Connect

    Not Available

    1992-03-01

    The Ceramic Technology Project was developed by the USDOE Office of Transportation Systems (OTS) in Conservation and Renewable Energy. This project, part of the OTS`s Materials Development Program, was developed to meet the ceramic technology requirements of the OTS`s automotive technology programs. Significant accomplishments in fabricating ceramic components for the USDOE and NASA advanced heat engine programs have provided evidence that the operation of ceramic parts in high-temperature engine environments is feasible. These programs have also demonstrated that additional research is needed in materials and processing development, design methodology, and data base and life prediction before industry will have a sufficient technology base from which to produce reliable cost-effective ceramic engine components commercially. A five-year project plan was developed with extensive input from private industry. In July 1990 the original plan was updated through the estimated completion of development in 1993. The objective is to develop the industrial technology base required for reliable ceramics for application in advanced automotive heat engines. The project approach includes determining the mechanisms controlling reliability, improving processes for fabricating existing ceramics, developing new materials with increased reliability, and testing these materials in simulated engine environments to confirm reliability. Although this is a generic materials project, the focus is on the structural ceramics for advanced gas turbine and diesel engines, ceramic bearings and attachments, and ceramic coatings for thermal barrier and wear applications in these engines. To facilitate the rapid transfer of this technology to US industry, the major portion of the work is being done in the ceramic industry, with technological support from government laboratories, other industrial laboratories, and universities.

  20. Electrochromic Graphene Molecules

    DOE PAGES

    Ji, Zhiqiang; Doorn, Stephen K.; Sykora, Milan

    2015-03-13

    Polyclic aromatic hydrocarbons, also called Graphene Molecules (GMs), with chemical composition C132H36(COOH)2 were synthesized in-situ on the surface of transparent nanocrystaline indium tin oxide (nc-ITO) electrodes. Their electronic structure was studied electrochemically and spectro-electrochemically. Variations in the potential applied onto the nc-ITO/GM electrodes induce only small changes in the observed current but they produce dramatic changes in the absorption of the GMs, which are associated with their oxidation and reduction. Analysis of the absorption changes using modified Nernst equation is used to determine standard potentials associated with the individual charge transfer processes. For the GMs prepared here these were foundmore » to be E1,ox 0 = 0.77± 0.01 V and E2,ox 0 = 1.24 ± 0.02 V vs. NHE for the first and second oxidation and E1,red 0 = -1.50 ± 0.04 V for the first reduction. The charge transfer processes are found to be non-ideal. The non-ideality factors associated with the oxidation and reduction processes suggest presence of strong interactions between the GM redox centers. Under the conditions of potential cycling GMs show rapid (seconds) color change with high contrast and stability. An electrochromic application is demonstrated wherein the GMs are used as the optically active component.« less

  1. Tackling the aging process with bio-molecules: a possible role for caloric restriction, food-derived nutrients, vitamins, amino acids, peptides, and minerals.

    PubMed

    Dabhade, Prachi; Kotwal, Swati

    2013-01-01

    Aging is a multifactorial process leading to general deterioration in many tissues and organs, accompanied by an increased incidence and severity of a wide variety of chronic, incurable, and often fatal diseases. A possibility of slowing down the aging process and improving the quality of life in old age by nutritional intervention has renewed the interest of the scientific world in anti-aging therapies. These include potential dietary interventions, adherence to nutrition, hormonal and cell-based therapies, genetic manipulations, and anti-aging supplements or nutrients. This review addresses strategies to slow the aging process by caloric restriction and the use of nutritional supplements.

  2. Annual and semiannual variations of the geomagnetic field at equatorial locations

    USGS Publications Warehouse

    Campbell, W.H.

    1981-01-01

    For a year of quiet solar-activity level, geomagnetic records from American hemisphere observatories located between about 0?? and 30?? north geomagnetic latitude were used to compare the annual and semiannual variations of the geomagnetic field associated with three separate contributions: (a) the quiet-day midnight level, MDT; (b) the solar-quiet daily variation, Sq; (c) the quiet-time lunar semidiurnal tidal variation, L(12). Four Fourier spectral constituents (24, 12, 8, 6 h periods) of Sq were individually treated. All three orthogonal elements (H, D and Z) were included in the study. The MDT changes show a dominant semiannual variation having a range of about 7 gammas in H and a dominant annual variation in Z having a range of over 8 gammas. These changes seem to be a seasonal response to the nightside distortions by magnetospheric currents. There is a slow decrease in MDT amplitudes with increasing latitude. The Sq changes follow the patterns expected from an equatorial ionospheric dynamo electrojet current system. The dominant seasonal variations occur in H having a range of over 21 gammas for the 24 h period and over 12 gammas for the 12 h period spectral components. The higher-order components are relatively smaller in size. The Sq(H) amplitudes decrease rapidly with increasing latitude. Magnetospheric contributions to the equatorial Sq must be less than a few per cent of the observed magnitude. The L(12) variation shows the ionospheric electrojet features by the dominance of H and the rapid decrease in amplitude with latitude away from the equator. However, the seasonal variation range of over 7 gammas has a maximum in early February and minimum in late June that is not presently explainable by the known ionospheric conductivity and tidal behavior. ?? 1981.

  3. MHD Technology Transfer, Integration and Review Committee. Second semiannual status report, July 1988--March 1989

    SciTech Connect

    Not Available

    1989-10-01

    As part of the MHD Integrated Topping Cycle (ITC) project, TRW was given the responsibility to organize, charter and co-chair, with the Department of Energy (DOE), an MHD Technology Transfer, Integration and Review Committee (TTIRC). The Charter of the TTIRC, which was approved by the DOE in June 1988 and distributed to the committee members, is included as part of this Summary. As stated in the Charter, the purpose of this committee is to: (1) review all Proof-of-Concept (POC) projects and schedules in the national MHD program; to assess their compatibility with each other and the first commercial MHD retrofit plant; (2) establish and implement technology transfer formats for users of this technology; (3) identify interfaces, issues, and funding structures directly impacting the success of the commercial retrofit; (4) investigate and identify the manner in which, and by whom, the above should be resolved; and (5) investigate and assess other participation (foreign and domestic) in the US MHD Program. The DOE fiscal year 1989 MHD Program Plan Schedule is included at the end of this Summary. The MHD Technology Transfer, Integration and Review Committee`s activities to date have focused primarily on the ``technology transfer`` aspects of its charter. It has provided a forum for the dissemination of technical and programmatic information among workers in the field of MHD and to the potential end users, the utilities, by holding semi-annual meetings. The committee publishes this semi-annual report, which presents in Sections 2 through 11 capsule summaries of technical progress for all DOE Proof-of-Concept MHD contracts and major test facilities.

  4. Bacterial invasion reconstructed molecule by molecule

    SciTech Connect

    Werner, James H

    2009-01-01

    We propose to visualize the initial stages of bacterial infection of a human host cell with unmatched spatial and temporal resolution. This work will develop a new capability for the laboratory (super-resolution optical imaging), will test unresolved scientific hypotheses regarding host-pathogen interaction dynamics, and leverages state of the art 3D molecular tracking instrumentation developed recently by our group. There is much to be gained by applying new single molecule tools to the important and familiar problem of pathogen entry into a host cell. For example, conventional fluorescence microscopy has identified key host receptors, such as CD44 and {alpha}5{beta}1 integrin, that aggregate near the site of Salmonella typhimurium infection of human cells. However, due to the small size of the bacteria ({approx} 2 {micro}m) and the diffraction of the emitted light, one just sees a fluorescent 'blob' of host receptors that aggregate at the site of attachment, making it difficult to determine the exact number of receptors present or whether there is any particular spatial arrangement of the receptors that facilitates bacterial adhesion/entry. Using newly developed single molecule based super-resolution imaging methods, we will visualize how host receptors are directed to the site of pathogen adhesion and whether host receptors adopt a specific spatial arrangement for successful infection. Furthermore, we will employ our 3D molecular tracking methods to follow the injection of virulence proteins, or effectors, into the host cell by the pathogen Type III secretion system (TTSS). We expect these studies to provide mechanistic insights into the early events of pathogen infection that have here-to-fore been technically beyond our reach. Our Research Goals are: Goal 1--Construct a super-resolution fluorescence microscope and use this new capability to image the spatial distribution of different host receptors (e.g. CD44, as {alpha}5{beta}1 integrin) at the point of

  5. Annual and semi-annual variability of cloud covering in Abastumani and their coupling with cosmic factors

    NASA Astrophysics Data System (ADS)

    Todua, M.; Didebulidze, G. G.

    2016-09-01

    Investigation of the influence of cosmic factors on the Earths's atmosphere is an important issue of the atmospheric and solar-terrestrial coupling studies. Contribution of cosmic factors to the climate change, included in the solar-terrestrial coupling models, is a matter of increasing interest. We studied long-term inter-annual variations of cloud covering in Abastumani Astrophysical Observatory (N41°45'; E42°49') during day- and night-time, at various helio-geophysical conditions, as well as coupling with cosmic factors. We found that these distributions are different: for cloudless days they reveal semi-annual periodicity, while for cloudless nights both annual and semi-annual ones are observed, depending also on geomagnetic activity. This may be a manifestation of possible influence of cosmic factors on cloud covering.

  6. Analysis of Satellite sea surface temperature time series in the Brazil-Malvinas Current confluence region: Dominance of the annual and semiannual periods

    NASA Astrophysics Data System (ADS)

    Provost, Christine; Garcia, Omar; GarçOn, VéRonique

    1992-11-01

    We study the dominant periodic variations of sea surface temperature (SST) in the Brazil-Malvinas Confluence region from a satellite-derived data set compiled by Olson et al. (1988). This data set is composed of 202 sea surface temperature images with a 4 × 4 km resolution and extends over 3 years (from July 1984 to July 1987). Each image is a 5-day composite. The dominant signal, as already observed by Podesta et al. (1991), has a 1-year period. We first fit a single-frequency sinusoidal model of the annual cycle in order to estimate mean temperature, amplitude, and phase at 159 points uniformly distributed over the region. The residuals are generally small (less than 2°C). The largest departures from this cycle are located either in the Brazil-Malvinas frontal region or in the southeastern part of the region. Other periods in SST variations are identified by means of periodograms of the 159 residual time series in which the annual cycle has been substracted. The periodograms show that a semiannual frequency signal is present at almost every location. The ratio of the semiannual amplitude to the annual amplitude increases southward from 0% at 30°S to reach up to 45% at 50°S. In the south the semiannual signal creates an asymmetry, and the resulting (total) annual cycle has a cold period (winter) longer than the warm one (summer). In the frontal region the annual and semiannual signals have an important interannual variation. This semiannual frequency is associated with the semiannual wave present in the atmospheric forcing of the southern hemisphere. Differential heating over the mid-latitude oceans and the high-latitude ice-covered Antarctic Continent has been suggested as the cause of this semiannual wave (Van Loon, 1967).

  7. MHD Technology Transfer, Integration and Review Committee. Fifth semi-annual status report, April 1990--September 1990

    SciTech Connect

    Not Available

    1992-01-01

    This fifth semi-annual status report of the MHD Technology Transfer, Integration, and Review Committee (TTIRC) summarizes activities of the TTIRC during the period April 1990 through September 1990. It includes summaries and minutes of committee meetings, progress summaries of ongoing Proof-of-Concept (POC) contracts, discussions pertaining to technical integration issues in the POC program, and planned activities for the next six months.

  8. Proceedings of the Semiannual Meetings of the Plasma Science Committee

    SciTech Connect

    Plasma Science Committee

    2004-06-30

    Fall 2001: (September 29-30, 2001; Irvine, CA) This meeting focused on presentations and plans for two ad hoc projects sponsored by the committee?the burning plasma study and the partially ionized plasma proposals. Ongoing discussions with CHEDPP chair Ron Davidson were also included. Significant attention was given to FESAC and the Fusion Energy Snowmass meeting planned for Summer 2002. These discussions lead to continued development of the proposal for the burning plasma project. A science talk on plasma processing of materials from an industry perspective provided a backdrop for discussion of the partially ionized plasmas project. Spring 2002: (April 5-6, 2003; Washington, DC) This meeting included updates from the funding agencies (DOE, NSF, ONR, and NASA) and a discussion panel amongst them, a review of the burning plasma study proposal, and a discussion of the HED study?s progress. Future work items such as the plasma physics volume of the decadal physics survey and potential studies on computer modeling and simulation were also discussed. Fall 2002: (September 28-29, 2002; Irvine, CA) This meeting discussed the status of the then-recently started burning plasma study, heard the findings and recommendations of the HED study, and discussed the prospects for fusion in light of the Snowmass summer study and the FESAC sub-panel on burning plasma program options. A science talk addressed the role of plasmas in astrophysics and brought attention to the need for greater rapport between plasma physicists and NASA?s space sciences programs. The Plasma 2010 project was discussed in detail and a draft proposal was reviewed. Spring 2003: (April 4-5, 200; Washington, DC) This meeting centered on the activies of BPAC and discussion of the proposed Plasma 2010 project. Agency representatives discussed their program plans; they also commented on the possibilities of an ITER-future and discussed the status of the joint DOE/NSF funding program in basic plasma science. A

  9. Current status and future perspectives of electron interactions with molecules, clusters, surfaces, and interfaces [Workshop on Fundamental challenges in electron-driven chemistry; Workshop on Electron-driven processes: Scientific challenges and technological opportunities

    SciTech Connect

    Becker, Kurt H.; McCurdy, C. William; Orlando, Thomas M.; Rescigno, Thomas N.

    2000-09-01

    This report is based largely on presentations and discussions at two workshops and contributions from workshop participants. The workshop on Fundamental Challenges in Electron-Driven Chemistry was held in Berkeley, October 9-10, 1998, and addressed questions regarding theory, computation, and simulation. The workshop on Electron-Driven Processes: Scientific Challenges and Technological Opportunities was held at Stevens Institute of Technology, March 16-17, 2000, and focused largely on experiments. Electron-molecule and electron-atom collisions initiate and drive almost all the relevant chemical processes associated with radiation chemistry, environmental chemistry, stability of waste repositories, plasma-enhanced chemical vapor deposition, plasma processing of materials for microelectronic devices and other applications, and novel light sources for research purposes (e.g. excimer lamps in the extreme ultraviolet) and in everyday lighting applications. The life sciences are a rapidly advancing field where the important role of electron-driven processes is only now beginning to be recognized. Many of the applications of electron-initiated chemical processes require results in the near term. A large-scale, multidisciplinary and collaborative effort should be mounted to solve these problems in a timely way so that their solution will have the needed impact on the urgent questions of understanding the physico-chemical processes initiated and driven by electron interactions.

  10. Production and Trapping of Ultracold Polar Molecules

    SciTech Connect

    David, DeMille

    2015-04-21

    We report a set of experiments aimed at the production and trapping of ultracold polar molecules. We begin with samples of laser-cooled and trapped Rb and Cs atoms, and bind them together to form polar RbCs molecules. The binding is accomplished via photoassociation, which uses a laser to catalyze the sticking process. We report results from investigation of a new pathway for photoassociation that can produce molecules in their absolute ground state of vibrational and rotational motion. We also report preliminary observations of collisions between these ground-state molecules and co-trapped atoms.

  11. Probing individual molecules with confocal fluorescence microscopy.

    PubMed

    Nie, S; Chiu, D T; Zare, R N

    1994-11-11

    Confocal fluorescence microscopy coupled with a diffraction-limited laser beam and a high-efficiency detection system has been used to study the diffusive movement and emission process of individual fluorescent molecules in the liquid phase at room temperature. The high detection sensitivity achieved at fast data acquisition speeds (greater than 1 kilohertz) allows real-time observation of single-molecule fluorescence without statistical analysis. The results show fluorescence-cycle saturation at the single-molecule level and multiple recrossings of a single molecule into and out of the probe volume as well as the triplet state.

  12. Electrochromic Graphene Molecules

    SciTech Connect

    Ji, Zhiqiang; Doorn, Stephen K.; Sykora, Milan

    2015-03-13

    Polyclic aromatic hydrocarbons, also called Graphene Molecules (GMs), with chemical composition C132H36(COOH)2 were synthesized in-situ on the surface of transparent nanocrystaline indium tin oxide (nc-ITO) electrodes. Their electronic structure was studied electrochemically and spectro-electrochemically. Variations in the potential applied onto the nc-ITO/GM electrodes induce only small changes in the observed current but they produce dramatic changes in the absorption of the GMs, which are associated with their oxidation and reduction. Analysis of the absorption changes using modified Nernst equation is used to determine standard potentials associated with the individual charge transfer processes. For the GMs prepared here these were found to be E1,ox 0 = 0.77± 0.01 V and E2,ox 0 = 1.24 ± 0.02 V vs. NHE for the first and second oxidation and E1,red 0 = -1.50 ± 0.04 V for the first reduction. The charge transfer processes are found to be non-ideal. The non-ideality factors associated with the oxidation and reduction processes suggest presence of strong interactions between the GM redox centers. Under the conditions of potential cycling GMs show rapid (seconds) color change with high contrast and stability. An electrochromic application is demonstrated wherein the GMs are used as the optically active component.

  13. Semiannual report

    NASA Technical Reports Server (NTRS)

    1995-01-01

    This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, fluid mechanics, and computer science during the period 1 Oct. 1994 - 31 Mar. 1995.

  14. Imaging agents for in vivo molecular profiling of disseminated prostate cancer--targeting EGFR receptors in prostate cancer: comparison of cellular processing of [111In]-labeled affibody molecule Z(EGFR:2377) and cetuximab.

    PubMed

    Malmberg, Jennie; Tolmachev, Vladimir; Orlova, Anna

    2011-04-01

    Expression of receptor tyrosine-kinase (RTK) EGFR is low in normal prostate, but increases in prostate cancer. This receptor is significantly up-regulated as tumors progress into higher grade, androgen-insensitive and metastatic lesions. The up-regulated receptors could serve as targets for novel selective anti-cancer drugs, e.g. antibodies and tyrosine kinase inhibitors. Radionuclide imaging of RTK can facilitate patient stratification and monitoring of anti-RTK therapy of prostate cancer. The goal of the study was to evaluate binding and cellar processing of radiolabeled EGFR-targeting conjugates by prostate cancer cell lines. Receptor expression of EGFR was studied in three prostate cancer cell lines: DU145 (brain metastasis of PC, hormone insensitive), PC3 (bone metastasis of PC) and LNCaP (lymph node metastasis of PC, androgen and estrogen receptor positive). Uptake and internalization of anti-EGFR mAbs (cetuximab) and affibody molecule (Z2377) labeled with indium-111 was investigated. EGFR expression on prostate cancer cell lines was clearly demonstrated. Both labelled conjugates 111In-Z2377 and 111In-cetuximab bound to prostate cancer cells in the receptor mediated model. Expression levels were modest but correlate with degree of hormone independence. Internalization of Affibody molecules was relatively slow in all cell lines. Internalization of mAbs was more rapid. The level of EGFR expression in these cell lines is sufficient for in vivo molecular imaging. Slow internalization indicates possibility of the use of non-residualizing labels for affibody molecules. PMID:21253675

  15. Environmental Restoration/Waste Management - applied technology. Semiannual report, July 1992--June 1993, Volume 1, Number 2, and Volume 2, Number 1

    SciTech Connect

    Murphy, P.W.; Bruner, J.M.; Price, M.E.; Talaber, C.J.

    1993-12-31

    The Environmental Restoration/Waste Management-Applied Technology (ER/WM-AT) Program is developing restoration and waste treatment technologies needed for the ongoing environmental cleanup of the Department of Energy (DOE) complex and treatment technologies for wastes generated in the nuclear weapons production complex. These technologies can find application to similar problems nationally and even worldwide. They can be demonstrated at the Livermore site, which mirrors (on a small scale) many of the environmental and waste management problems of the rest of the DOE complex. Their commercialization should speed cleanup, and the scope of the task should make it attractive to US industry. The articles in this semi-annual report cover the following areas: ceramic final forms for residues of mixed waste treatment; treatment of wastes containing sodium nitrate; actinide volatility in thermal oxidation processes; in situ microbial filters for remediating contaminated soils; collaboration with scientists in the former Soviet Union on new ER/WM technologies; and fiber-optic sensors for chlorinated organic solvents.

  16. Molecules between the Stars.

    ERIC Educational Resources Information Center

    Verschuur, Gerrit L.

    1987-01-01

    Provides a listing of molecules discovered to date in the vast interstellar clouds of dust and gas. Emphasizes the recent discoveries of organic molecules. Discusses molecular spectral lines, MASERs (microwave amplification by stimulated emission of radiation), molecular clouds, and star birth. (TW)

  17. Enzymatic DNA molecules

    NASA Technical Reports Server (NTRS)

    Joyce, Gerald F. (Inventor); Breaker, Ronald R. (Inventor)

    1998-01-01

    The present invention discloses deoxyribonucleic acid enzymes--catalytic or enzymatic DNA molecules--capable of cleaving nucleic acid sequences or molecules, particularly RNA, in a site-specific manner, as well as compositions including same. Methods of making and using the disclosed enzymes and compositions are also disclosed.

  18. Nonlinear Optical Properties of Molecules.

    NASA Astrophysics Data System (ADS)

    Elliott, Daniel Scott

    The measurement of the hyperpolarizabilities of atoms and molecules serves as a test of molecular wave function computational techniques. In this thesis, hyperpolarizabilities for the three processes dc electric-field induced second -harmonic generation, third-harmonic generation and intensity -dependent refractive index are determined. Measurements are performed on gases so that intermolecular interactions can be neglected. We have measured the third-order polarizability of the conjugated molecules ethylene, 1,3-butadiene, 1,3,5 -hexatriene, and benzene with the technique of dc electric -field induced second-harmonic generation. These experiments were motivated by recent theoretical results which indicated that the hyperpolarizabilities of two of these molecules were negative. Had this proven to be true, it would have been the first such case for a nonresonant hyperpolarizability. Our results for benzene are in good agreement with previous measurements made on benzene in the liquid phase, lending added confidence to the use of local field factors needed for that work. We also report results for the hyperpolarizabilities of chlorodifluoromethane. The third-order polarizability is in reasonable agreement with estimates by the bond additivity approximation. An examination of the electronic dispersion of and vibrational contributions to the third-order polarizability for various processes is presented. New data for the third -harmonic polarizability for the fluorinated methanes and sulfur hexafluoride is included. Currently, ab initio calculations of molecular hyperpolarizabilities do not include any consideration of vibrational motion of the molecule. Our estimates indicate that the vibrational contributions are very important in the case of the Kerr effect. This is an important matter of principle, and should be further investigated. We have also devised an interferometric technique for the measurement of the intensity-dependent dispersion in the refractive index

  19. Pair Tunneling through Single Molecules

    NASA Astrophysics Data System (ADS)

    Raikh, Mikhail

    2007-03-01

    Coupling to molecular vibrations induces a polaronic shift, and can lead to a negative charging energy, U. For negative U, the occupation of the ground state of the molecule is even. In this situation, virtual pair transitions between the molecule and the leads can dominate electron transport. At low temperature, T, these transitions give rise to the charge-Kondo effect [1]. We developed the electron transport theory through the negative-U molecule [2] at relatively high T, when the Kondo correlations are suppressed. Two physical ingredients distinguish our theory from the transport through a superconducting grain coupled to the normal leads [3]: (i) in parallel with sequential pair-tunneling processes, single-particle cotunneling processes take place; (ii) the electron pair on the molecule can be created (or annihilated) by two electrons tunneling in from (or out to) opposite leads. We found that, even within the rate-equation description, the behavior of differential conductance through the negative-U molecule as function of the gate voltage is quite peculiar: the height of the peak near the degeneracy point is independent of temperature, while its width is proportional to T. This is in contrast to the ordinary Coulomb-blockade conductance peak, whose integral strength is T-independent. At finite source-drain bias, V>>T, the width of the conductance peak is ˜V, whereas the conventional Coulomb-blockade peak at finite V splits into two sharp peaks at detunings V/2, and -V/2. Possible applications to the gate-controlled current rectification and switching will be discussed. [1] A. Taraphder and P. Coleman, Phys. Rev. Lett. 66, 2814 (1991). [2] J. Koch, M. E. Raikh, and F. von Oppen, Phys. Rev. Lett. 96, 056803 (2006). [3] F. W. J. Hekking, L. I. Glazman, K. A. Matveev, and R. I. Shekhter, Phys. Rev. Lett. 70, 4138 (1993).

  20. Targeting Syndecan-1, a molecule implicated in the process of vasculogenic mimicry, enhances the therapeutic efficacy of the L19-IL2 immunocytokine in human melanoma xenografts

    PubMed Central

    Orecchia, Paola; Conte, Romana; Balza, Enrica; Pietra, Gabriella; Mingari, Maria Cristina; Carnemolla, Barbara

    2015-01-01

    Anti-angiogenic therapy of solid tumors has until now failed to produce the long lasting clinical benefits desired, possibly due to the complexity of the neoangiogenic process. Indeed, a prominent role is played by “vasculogenic” or “vascular” mimicry (VM), a phenomenon in which aggressive cancer cells form an alternative microvascular circulation, independently of endothelial cell angiogenesis. In this study we observed, in melanoma patient cell lines having vasculogenic/stem-cell like phenotype and in melanoma tumors, the syndecan-1 co-expression with VM markers, such as CD144 and VEGFR-2. We show that melanoma cells lose their ability to form tubule-like structures in vitro after blocking syndecan-1 activity by the specific human recombinant antibody, OC-46F2. Moreover, in a human melanoma xenograft model, the combined therapy using OC-46F2 and L19-IL2, an immunocytokine specific for the tumor angiogenic-associated B-fibronectin isoform(B-FN), led to a complete inhibition of tumor growth until day 90 from tumor implantation in 71% of treated mice, with statistically significant differences compared to groups treated with OC-46F2 or L19-IL2 as monotherapy. Furthermore, in the tumors recovered from mice treated with OC-46F2 either as monotherapy or in combination with L19-IL2, we observed a dramatic decrease of vascular density and loss of VM structures. These findings indicate for the first time a role of syndecan-1 in melanoma VM and that targeting syndecan-1, together with B-FN, could be promising in improving the treatment of metastatic melanoma. PMID:26460958

  1. Linking ultracold polar molecules.

    PubMed

    Avdeenkov, A V; Bohn, John L

    2003-01-31

    We predict that pairs of polar molecules can be weakly bound together in an ultracold environment, provided that a dc electric field is present. The field that links the molecules together also strongly influences the basic properties of the resulting dimer, such as its binding energy and predissociation lifetime. Because of their long-range character, these dimers will be useful in disentangling cold collision dynamics of polar molecules. As an example, we estimate the microwave photoassociation yield for OH-OH cold collisions.

  2. Optical interfacing single molecules with atomic vapor

    NASA Astrophysics Data System (ADS)

    Siyushev, Petr; Stein, Guilherme; Wrachtrup, Jörg; Gerhardt, Ilja

    2013-05-01

    Organic molecules at liquid Helium temperatures can constitute high-brightness and narrow-band single photon sources. Thus, they might form an important building block for quantum information processing. A number of quantum optical experiments were conducted with single photon sources based on single molecules. It was shown that it is possible to spectrally detune the molecules, and optical interaction between several molecules could be shown. Another important ingredient for quantum information processing is the implementation of quantum memory. Atomic vapors do not only allow for slowing down light, but also for its storage and can be used as an efficient quantum memory. In the past it was impossible to utilize the high brightness of single molecules in combination with an efficient quantum memory, since the lack of spectral overlap. Here, we present spectral tuning of a single molecule to match the resonance of the sodium D-line. We reach up to 6 ×105 detected 30 MHz narrow-band single photons per second. We are able to slow down near-resonant photons from a single molecule, and simultaneous show its single photon properties. We are further able to explore the properties of atomic vapor for its use as a narrow-band filter for single molecule studies.

  3. Interlocked molecules: Aqueous assembly

    NASA Astrophysics Data System (ADS)

    Bai, Linyi; Zhao, Yanli

    2015-12-01

    The quantitative self-assembly of mechanically interlocked molecules in water, instead of organic solvents, opens up the possibility of such systems being used in a biological context where their functions can be interfaced with biomolecular systems.

  4. Single-Molecule Enzymology

    SciTech Connect

    Xie, Xiaoliang; Lu, H PETER.

    1999-06-04

    Viewing a movie of an enzyme molecule made from molecular dynamics (MD) simulation, we see incredible details of molecular motions, be it a change of the conformation or the action of a chemical reaction.

  5. Detecting high-density ultracold molecules using atom-molecule collision

    NASA Astrophysics Data System (ADS)

    Chen, Jun-Ren; Kao, Cheng-Yang; Chen, Hung-Bin; Liu, Yi-Wei

    2013-04-01

    Utilizing single-photon photoassociation, we have achieved ultracold rubidium molecules with a high number density that provides a new efficient approach toward molecular quantum degeneracy. A new detection mechanism for ultracold molecules utilizing inelastic atom-molecule collision is demonstrated. The resonant coupling effect on the formation of the X1Σ+g ground state 85Rb2 allows for a sufficient number of more deeply bound ultracold molecules, which induced an additional trap loss and heating of the co-existing atoms owing to the inelastic atom-molecule collision. Therefore, after the photoassociation process, the ultracold molecules can be investigated using the absorption image of the ultracold rubidium atoms mixed with the molecules in a crossed optical dipole trap. The existence of the ultracold molecules was then verified, and the amount of accumulated molecules was measured. This method detects the final produced ultracold molecules, and hence is distinct from the conventional trap loss experiment, which is used to study the association resonance. It is composed of measurements of the time evolution of an atomic cloud and a decay model, by which the number density of the ultracold 85Rb2 molecules in the optical trap was estimated to be >5.2 × 1011 cm-3.

  6. Fusion materials semiannual progress report for the period ending December 31, 1997

    SciTech Connect

    Burn, G.

    1998-03-01

    This is the twenty-third in a series of semiannual technical progress reports on fusion materials. This report combines the full spectrum of research and development activities on both metallic and non-metallic materials with primary emphasis on the effects of the neutronic and chemical environment on the properties and performance of materials for in-vessel components. This effort forms one element of the materials program being conducted in support of the Fusion Energy Sciences Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. The Fusion Materials Program is a national effort involving several national laboratories, universities, and industries. A large fraction of this work, particularly in relation to fission reactor experiments, is carried out collaboratively with their partners in Japan, Russia, and the European Union. The purpose of this series of reports is to provide a working technical record for the use of the program participants, and to provide a means of communicating the efforts of materials scientists to the rest of the fusion community, both nationally and worldwide. Selected papers have been indexed separately for inclusion in the Energy Science and Technology Database.

  7. Semiannual report to Congress on Inspector General Audit Reports, October 1, 1994--March 31, 1995

    SciTech Connect

    1995-05-01

    This is the Secretary of Energy`s twelfth Semiannual Report to Congress submitted under the Inspector General Act of 1978, as amended. Pursuant to the Inspector General Act Amendments of 1988 (Public Law 100-504), agency heads are to report to Congress on the status of final action taken on audit report recommendations. This report complements a report prepared by the Department`s Office of Inspector General that provides information on audit reports issued during the period and on the status of management decisions made on Inspector General audit reports. During the period covered by this report, October 1, 1994 through March 31, 1995, the Department took final action on 32 operational, financial, and preaward audit reports. At the end of the period 90 reports awaited final action. Final action was taken on four contract and financial assistance audits, leaving four reports requiring final action at the end of the period. This report has three sections. The first section outlines significant audit resolution and followup accomplishments achieved by the Department during the reporting period. The second section contains the statistical tables that illustrate the status of final action on Inspector General audit reports. The third lists the audit reports that are one year or more past management decision and have not completed final action. This section also provides the status of corrective actions on each of these reports.

  8. Fusion reactor materials semiannual progress report for the period ending March 31, 1991

    SciTech Connect

    none,

    1991-07-01

    This is the tenth in a series of semiannual technical progress reports on fusion reactor materials. This report combines research and development activities which were previously reported separately in the following progress reports: alloy development for irradiation performance; damage analysis and fundamental studies; special purpose materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials program being conducted in support of the Magnetic Fusion Energy Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. The Fusion Reactor Materials Program is a national effort involving several national laboratories, universities, and industries. The purpose of this series of reports is to provide a working technical record for the use of program participants, and to provide a means of communicating the efforts of materials scientists to the test of the fusion community, both nationally and worldwide.

  9. Semiannual report to Congress on Inspector General audit reports: April 1--September 30, 1997

    SciTech Connect

    1997-11-01

    This is the Secretary of Energy`s seventeenth Semiannual Report to Congress submitted under the Inspector General Act of 1978, as amended. Pursuant to the Inspector General Act Amendments of 1988 (Public Law 100-504), agency heads are to report to Congress on the status of final action taken on audit report recommendations. This report complements a report prepared by the Department`s Office of Inspector General that provides information on audit reports issued during the period and on the status of management decisions made on Inspector General audit reports. During the period covered by this report, April 1 through September 30, 1997, the Department took final action on 29 operational, financial, and preaward audit reports. At the end of the period 72 reports awaited final action. Final action was taken on five contract and financial assistance audits, leaving two reports requiring final action at the end of the period. This report has three sections. The first section outlines significant audit resolution and followup accomplishments achieved by the Department during the reporting period. The second section contains the statistical tables that illustrate the status of final action on Inspector General audit reports. The third lists the audit reports that are one year or more past management decision and have not completed final action. This section also provides the status of corrective actions on each of those reports.

  10. Semiannual report to Congress on Inspector General audit reports, October 1, 1997--March 31, 1998

    SciTech Connect

    1998-05-01

    This is the Secretary of Energy`s eighteenth Semiannual Report to Congress submitted under the Inspector General Act of 1978, as amended. Pursuant to the Inspector General Act Amendments of 1988 (Public Law 100-504), agency heads are to report to Congress on the status of final action taken on audit report recommendations. This report complements a report prepared by the Department`s Office of Inspector General that provides information on audit reports issued during the period and on the status of management decisions made on Inspector General audit reports. During the period covered by this report, October 1, 1997, through March 31, 1998, the Department took final action on 20 operational, financial, and preaward audit reports. At the end of the period 80 reports awaited final action. Final action was taken on one contract and financial assistance audit, leaving two reports requiring final action at the end of the period. This report has three sections. The first section outlines significant audit resolution and followup accomplishments achieved by the Department during the reporting period. The second section contains the statistical tables that illustrate the status of final action on Inspector General audit reports. The third lists the audit reports that are one year or more past management decision and have not completed final action. This section also provides the status of corrective actions on each of those reports.

  11. Semiannual report to Congress on Inspector General audit reports, October 1, 1996--March 31, 1997

    SciTech Connect

    1997-05-01

    This is the Secretary of Energy`s sixteenth Semiannual Report to Congress submitted under the Inspector General Act of 1978, as amended. Pursuant to the Inspector General Act Amendments of 1988 (Public law 100-504), agency heads are to report to Congress on the status of final action taken on audit report recommendations. This report complements a report prepared by the Department`s Office of Inspector General that provides information on audit reports issued during the period and on the status of management decisions made on Inspector General audit reports. During the period covered by this report, October 1, 1996, through March 31, 1997, the Department took final action on 31 operational, financial, and preaward audit reports. At the end of the period 74 reports awaited final action. Final action was taken on 11 contract and financial assistance audits, leaving no reports requiring final action at the end of the period. This report has three sections. The first section outlines significant audit resolution and followup accomplishments achieved by the Department during the reporting period. The second section contains the statistical tables that illustrate the status of final action on Inspector General audit reports. The third lists the audit reports that are one year or more past management decision and have not completed final action. This section also provides the status of corrective actions on each of those reports.

  12. Fusion materials semiannual progress report for the period ending December 31, 1996

    SciTech Connect

    1997-04-01

    This is the twenty-first in a series of semiannual technical progress reports on fusion materials. This report combines the full spectrum of research and development activities on both metallic and non-metallic materials with primary emphasis on the effects of the neutronic and chemical environment on the properties and performance of materials for in-vessel components. This effort forms one element of the materials program being conducted in support of the Fusion Energy Sciences Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. The report covers the following topics: vanadium alloys; silicon carbide composite materials; ferritic/martensitic steels; copper alloys and high heat flux materials; austenitic stainless steels; insulating ceramics and optical materials; solid breeding materials; radiation effects, mechanistic studies and experimental methods; dosimetry, damage parameters, and activation calculations; materials engineering and design requirements; and irradiation facilities, test matrices, and experimental methods.

  13. Preparing for a Semiannual IACUC Inspection of a Satellite Zebrafish (Danio rerio) Facility

    PubMed Central

    Koerber, Amy S; Kalishman, Jennifer

    2009-01-01

    Institutions worldwide have experienced a rapid growth in the use of zebrafish as a research model for a variety of molecular and genetic studies of vertebrate development. This expansion in zebrafish research essentially has outpaced the establishment of specific recommendations for the care and use of fish in research. In some cases, this situation has created a dilemma where an Institutional Animal Care and Use Committee, which is responsible for oversight of vertebrate animal research, is not fully prepared to undertake this role for a decentralized zebrafish facility. IACUC inspectors will be more equipped to ask pertinent questions by understanding the basic principles of zebrafish health and facility management. Concurrently, zebrafish facility managers can contribute to the progress of a semiannual facility inspection by maintaining fully accessible operating records. In the context of presenting a well-established and useful model of zebrafish management and recordkeeping to the zebrafish facility operator, the information we present here also prepares a potential IACUC inspector to conduct a constructive and positive inspection. PMID:19245754

  14. TFE Verification Program semiannual report for the period ending March 31, 1990

    SciTech Connect

    Not Available

    1990-07-01

    The objective of the semiannual progress report is to summarize the technical results obtained during the latest reporting period. The information presented herein will include evaluated test data, design evaluations, the results of analyses and the significance of results. The program objective is to demonstrate the technology readiness of a TFE suitable for use as the basic element in a thermionic reactor with electric power output in the 0.5 to 5.0 MW(e) range, and a full-power life of 7 years. The TFE Verification Program builds directly on the technology and data base developed in the 1960s and early 1970s in an AEC/NASA program, and in the SP-100 program conducted in 1983, 1984 and 1985. In the SP-100 program, the attractive features of thermionic power conversion technology were recognized but concern was expressed over the lack of fast reactor irradiation data. The TFE Verification Program addresses this concern. 6 refs., 67 figs., 37 tabs.

  15. Fusion materials semiannual progress report for the period ending March 31, 1995

    SciTech Connect

    1995-07-01

    This is the eighteenth in a series of semiannual technical progress reports on fusion materials. This report combines research and development activities which were previously reported separately in the following progress reports: {sm_bullet} Alloy Development for Irradiation Performance. {sm_bullet} Damage Analysis and Fundamental Studies. {sm_bullet} Special Purpose Materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials programs being conducted in support of the Magnetic Fusion Energy Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. The Fusion Materials Program is a national effort involving several national laboratories, universities, and industries. The purpose of this series of reports is to provide a working technical record for the use of the program participants, and to provide a means of communicating the efforts of materials scientists to the rest of the fusion community, both nationally and worldwide. This report has been compiled and edited under the guidance of A.F. Rowcliffe by Gabrielle Burn, Oak Ridge National Laboratory. Their efforts, and the efforts of the many persons who made technical contributions, are gratefully acknowledged.

  16. Fusion reactor materials semiannual progress report for the period ending September 30, 1989

    SciTech Connect

    none,

    1989-01-01

    This is the seventh in a series of semiannual technical progress reports on fusion reactor materials. This report combines research and development activities which were previously reported separately in the following technical progress reports: alloy development for irradiation performance, damage analysis and fundamental studies, and special purpose materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials program being conducted in support of the Magnetic Fusion Energy Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. The Fusion Reactor Materials Program is a national effort involving several national laboratories, universities, and industries. The purpose of this series of reports is to provide a working technical record for the use of the program participants, and to provide a means of communicating the efforts of materials scientists to the rest of the fusion community, both nationally and worldwide.

  17. Fusion reactor materials: Semiannual progress report for period ending September 30, 1987

    SciTech Connect

    none,

    1988-03-01

    This is the third in a series of semiannual technical progress reports on fusion reactor materials. This report combines research and development activities which were previously reported separately in the following technical progress reports: Alloy Development for Irradiation Performances; Damage Analysis and Fundamental Studies; Special Purpose Materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials program being conducted in support of the Magnetic Fusion Energy Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. The Fusion Reactor Materials Program is a national effort involving several national laboratories, universities, and industries. The purpose of this series of reports is to provide a working technical record for the use of the program participants, and to provide a means of communicating the efforts of materials scientists to the rest of the fusion community, both nationally and worldwide.

  18. Fusion reactor materials semiannual progress report for period ending September 30, 1990

    SciTech Connect

    Not Available

    1991-04-01

    This is the ninth in series of semiannual technical progress reports on fusion reactor materials. This report combines research and development activities which were previously reported separately in the following technical progress reports: Alloy Development of Irradiation Performance; Damage Analysis and Fundamental Studies; and Special Purpose Materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials program being conducted in support of the Magnetic Fusion Energy Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. The Fusion Reactor Materials Program is a national effort involving several national laboratories, universities, and industries. The purpose of this series of reports is to provide a working technical record for the use of the program participants, and to provide a means of communicating the efforts of materials scientists to the rest of the fusion community, both nationally and worldwide.

  19. Fusion Reactor Materials semiannual progress report for the period ending March 31, 1992

    SciTech Connect

    Not Available

    1992-07-01

    This is the twelfth in a series of semiannual technical progress reports on fusion reactor materials. This report combines research and development activities which were previously reported separately in the following progress reports: Alloy Development for Irradiation Performance; Damage Analysis and Fundamental Studies; and Special Purpose Materials. These activities are concerned principally with the effects of the neutronic and chemical environment on the properties and performance of reactor materials; together they form one element of the overall materials programs being conducted in support of the Magnetic Fusion Energy Program of the US Department of Energy. The other major element of the program is concerned with the interactions between reactor materials and the plasma and is reported separately. The Fusion Reactor Materials Program is a national effort involving several national laboratories, universities, and industries. The purpose of this series of reports is to provide a working technical record for the use of the program participants, and to provide a means of communicating the efforts of materials scientists to the rest of the fusion community, both nationally and worldwide.

  20. Semiannual report to Congress on Inspector General audit reports: October 1, 1995--March 31, 1996

    SciTech Connect

    1996-05-01

    This is the Secretary of Energy`s fourteenth Semiannual Report to Congress submitted under the Inspector General Act of 1978, as amended. Pursuant to the Inspector General Act Amendments of 1988 (Public Law 100-504), agency heads are to report to Congress on the status of final action taken on audit report recommendations. This report complements a report prepared by the Department`s Office of Inspector General that provides information on audit reports issued during the period and on the status of management decisions made on Inspector General audit reports. During the period covered by this report, October 1, 1995, through March 31, 1996, the Department took final action on 35 operational, financial, and preaward audit reports. At the end of the period 92 reports awaited final action. Final action was taken on two contract and financial assistance audits, leaving two reports requiring final action at the end of the period. This report has three sections. The first section outlines significant audit resolution and followup accomplishments achieved by the Department during the reporting period. The second section contains the statistical tables that illustrate the status of final action on Inspector General audit reports. The third lists the audit reports that are one year or more past management decision and have not completed final action. This section also provides the status of corrective actions on each of these reports.

  1. Semiannual report to Congress on Inspector General audit reports, April 1, 1995--September 30, 1995

    SciTech Connect

    1995-11-01

    This is the Secretary of Energy`s thirteenth Semiannual Report to Congress submitted under the Inspector General Act of 1978, as amended. Pursuant to the Inspector General Act Amendments of 1988 (Public Law 100-504), agency heads are to report to Congress on the status of final action taken on audit report recommendations. This report complements a report prepared by the Department`s Office of Inspector General that provides information on audit reports issued during the period and on the status of management decisions made on Inspector General audit reports. During the period covered by this report, April 1, 1995, through September 30, 1995, the Department took final action on 33 operational, financial, and preaward audit reports. At the end of the period 96 reports awaited final action. Final action was taken on 2 contract and financial assistance audits, leaving 2 reports requiring final action at the end of the period. This report has three sections. The first section outlines significant audit resolution and followup accomplishments achieved by the Department during the reporting period. The second section contains the statistical tables that illustrate the status of final action on Inspector General audit reports. The third lists the audit reports that are one year or more past management decision and have not completed final action. This section also provides the status of corrective actions on each of these reports.

  2. Office of Inspector General semiannual report to Congress, April 1--September 30, 1998

    SciTech Connect

    1998-10-01

    This Semiannual Report to Congress covers the period April 1 to September 30, 1998. The report summarizes significant Office of Inspector General (OIG) audit, inspection, and investigative accomplishments for the reporting period.These OIG efforts facilitated Department of Energy (DOE) efforts to improve the overall management of its programs. The OIG has developed a Strategic Plan which sets out its overall goals and objectives. The Office`s significant accomplishments are grouped by the strategic goals against which the OIG measures its performance. Highlights are presented on the following items: prime contractor fees policy strengthening; low-level and low-level mixed waste management program improvement; hazardous waste training agreement cost $6 million more than necessary; controls over architect-engineering costs improvement; funds expended contrary to Congressional direction and internal budget execution guidelines; company mischarges costs on several federal contracts; year 2000 computer issues; Qui Tam investigations; task force investigations; financial assistance grantees; DOE suspect/counterfeit items information trending and analysis; and management information systems.

  3. Interaction of the quasi-biennial oscillation and stratopause semiannual oscillation

    NASA Astrophysics Data System (ADS)

    Dunkerton, Timothy J.; Delisi, Donald P.

    1997-11-01

    Analysis of rawinsonde and rocketsonde data at Ascension Island (7.6°S, 14.4°W) and Kwajalein (8.7°N, 167°E) in 1962-1991 suggests that the quasi-biennial oscillation (QBO) in the middle stratosphere is synchronized with the seasonal cycle and that descending westerly phases of the stratopause semiannual oscillation (SAO) are strongly influenced by the underlying QBO. The effect of the seasonal cycle on the QBO in the middle stratosphere is revealed in two, perhaps unrelated, observations: first, a tendency for deseasonalized QBO westerly maxima to occur in local winter (or to avoid local summer); second, a smooth, uninterrupted connection between descending SAO westerly shear zones and the formation of a new QBO westerly shear zone aloft. The timing of deseasonalized QBO westerly maxima in the middle stratosphere allows a simple composite of 2- and 3-year cycles to be constructed from the data, illustrating the effect of the QBO on descending westerly phases of the stratopause SAO.

  4. Single molecule sensing with carbon nanotube devices

    NASA Astrophysics Data System (ADS)

    Choi, Yongki; Sims, Patrick C.; Olsen, Tivoli J.; Iftikhar, Mariam; Corso, Brad L.; Gul, O. Tolga; Weiss, Gregory A.; Collins, Philip G.

    2013-09-01

    Nanoscale electronic devices like field-effect transistors have long promised to provide sensitive, label-free detection of biomolecules. In particular, single-walled carbon nanotubes have the requisite sensitivity to detect single molecule events and sufficient bandwidth to directly monitor single molecule dynamics in real time. Recent measurements have demonstrated this premise by monitoring the dynamic, single-molecule processivity of three different enzymes: lysozyme, protein Kinase A, and the Klenow fragment of DNA polymerase I. In each case, recordings resolved detailed trajectories of tens of thousands of individual chemical events and provided excellent statistics for single-molecule events. This electronic technique has a temporal resolution approaching 1 microsecond, which provides a new window for observing brief, intermediate transition states. In addition, the devices are indefinitely stable, so that the same molecule can be observed for minutes and hours. The extended recordings provide new insights into rare events like transitions to chemically-inactive conformations.

  5. Macronuclear DNA molecules of Tetrahymena thermophila.

    PubMed Central

    Conover, R K; Brunk, C F

    1986-01-01

    The physical organization of the DNA in the macronuclei of Tetrahymena thermophila was investigated by using alternating-orthogonal-field gel electrophoresis. The genome consisted of a spectrum of molecules with lengths ranging from less than 100 to in excess of 1,500 kilobase pairs. There were about 270 different macronuclear DNA molecules, with an average size of about 800 kilobase pairs. Specific genes were mapped and were generally found on macronuclear DNA molecules of the same size in different strains of T. thermophila. This indicates that the molecular mechanisms giving rise to the macronuclear DNA molecules were precise. The fragmentation process that gave rise to macronuclear DNA molecules occurred between 11 and 19 h after the initiation of conjugation. Images PMID:3773895

  6. MHD Technology Transfer, Integration and Review Committee. Seventh semi-annual status report, April 1991--September 1991

    SciTech Connect

    Not Available

    1993-02-01

    This seventh semi-annual status report of the MHD Technology Transfer, Integration and Review Committee (TTIRC) summarizes activities of the TTIRC during the period April 1991 through September 1991. It includes a summary and minutes of the General Committee meeting, progress summaries of ongoing POC contracts, discussions pertaining to technical integration issues in the POC program, and planned activities for the next six months. The meeting included test plan with Western coal, seed regeneration economics, power management for the integrated topping cycle and status of the Clean Coal Technology Proposal activities. Appendices cover CDIF operations HRSR development, CFFF operations etc.

  7. Single Molecule Spectroscopy of Electron Transfer

    SciTech Connect

    Michael Holman; Ling Zang; Ruchuan Liu; David M. Adams

    2009-10-20

    The objectives of this research are threefold: (1) to develop methods for the study electron transfer processes at the single molecule level, (2) to develop a series of modifiable and structurally well defined molecular and nanoparticle systems suitable for detailed single molecule/particle and bulk spectroscopic investigation, (3) to relate experiment to theory in order to elucidate the dependence of electron transfer processes on molecular and electronic structure, coupling and reorganization energies. We have begun the systematic development of single molecule spectroscopy (SMS) of electron transfer and summaries of recent studies are shown. There is a tremendous need for experiments designed to probe the discrete electronic and molecular dynamic fluctuations of single molecules near electrodes and at nanoparticle surfaces. Single molecule spectroscopy (SMS) has emerged as a powerful method to measure properties of individual molecules which would normally be obscured in ensemble-averaged measurement. Fluctuations in the fluorescence time trajectories contain detailed molecular level statistical and dynamical information of the system. The full distribution of a molecular property is revealed in the stochastic fluctuations, giving information about the range of possible behaviors that lead to the ensemble average. In the case of electron transfer, this level of understanding is particularly important to the field of molecular and nanoscale electronics: from a device-design standpoint, understanding and controlling this picture of the overall range of possible behaviors will likely prove to be as important as designing ia the ideal behavior of any given molecule.

  8. Photochemistry of interstellar molecules

    NASA Technical Reports Server (NTRS)

    Stief, L. J.

    1971-01-01

    The photochemistry of two diatomic and eight polyatomic molecules is discussed quantitatively. For an interstellar molecule, the lifetime against photodecomposition depends upon the absorption cross section, the quantum yield or probability of dissociation following photon absorption, and the interstellar radiation field. The constant energy density of Habing is used for the unobserved regions of interstellar radiation field, and the field in obscuring clouds is estimated by combining the constant flux with the observed interstellar extinction curve covering the visible and ultraviolet regions. Lifetimes against photodecomposition in the unobscured regions and as a function of increasing optical thickness in obscuring clouds are calculated for the ten species. The results show that, except for CO, all the molecules have comparable lifetimes of less than one hundred years. Thus they can exist only in dense clouds and can never have been exposed to the unobscured radiation. The calculations further show that the lifetimes in clouds of moderate opacity are of the order of one million years.

  9. Atomic branching in molecules

    NASA Astrophysics Data System (ADS)

    Estrada, Ernesto; Rodríguez-Velázquez, Juan A.; Randić, Milan

    A graph theoretic measure of extended atomic branching is defined that accounts for the effects of all atoms in the molecule, giving higher weight to the nearest neighbors. It is based on the counting of all substructures in which an atom takes part in a molecule. We prove a theorem that permits the exact calculation of this measure based on the eigenvalues and eigenvectors of the adjacency matrix of the graph representing a molecule. The definition of this measure within the context of the Hückel molecular orbital (HMO) and its calculation for benzenoid hydrocarbons are also studied. We show that the extended atomic branching can be defined using any real symmetric matrix, as well as any Hermitian (self-adjoint) matrix, which permits its calculation in topological, geometrical, and quantum chemical contexts.

  10. Life at the Single Molecule Level

    SciTech Connect

    Xie, Xiaoliang Sunny

    2011-03-04

    In a living cell, gene expression—the transcription of DNA to messenger RNA followed by translation to protein—occurs stochastically, as a consequence of the low copy number of DNA and mRNA molecules involved. Can one monitor these processes in a living cell in real time? How do cells with identical genes exhibit different phenotypes? Recent advances in single-molecule imaging in living bacterial cells allow these questions to be answered at the molecular level in a quantitative manner. It was found that rare events of single molecules can have important biological consequences.

  11. Electron-impact-induced tryptophan molecule fragmentation

    NASA Astrophysics Data System (ADS)

    Tamuliene, Jelena; Romanova, Liudmila G.; Vukstich, Vasyl S.; Papp, Alexander V.; Snegursky, Alexander V.

    2015-01-01

    The fragmentation of a gas-phase tryptophan molecule by a low-energy (<70 eV) electron impact was studied both experimentally and theoretically. Various positively charged fragments were observed and analyzed. A special attention was paid to the energy characteristics of the ionic fragment yield. The geometrical parameters of the initial molecule rearrangement were also analyzed. The fragmentation observed was due to either a simple bond cleavage or more complex reactions involving molecular rearrangements. Contribution to the Topical Issue "Elementary Processes with Atoms and Molecules in Isolated and Aggregated States", edited by Friedrich Aumayr, Bratislav Marinkovic, Stefan Matejcik, John Tanis and Kurt H. Becker.

  12. Plasmonic nanostructures: artificial molecules.

    PubMed

    Wang, Hui; Brandl, Daniel W; Nordlander, Peter; Halas, Naomi J

    2007-01-01

    This Account describes a new paradigm for the relationship between the geometry of metallic nanostructures and their optical properties. While the interaction of light with metallic nanoparticles is determined by their collective electronic or plasmon response, a compelling analogy exists between plasmon resonances of metallic nanoparticles and wave functions of simple atoms and molecules. Based on this insight, an entire family of plasmonic nanostructures, artificial molecules, has been developed whose optical properties can be understood within this picture: nanoparticles (nanoshells, nanoeggs, nanomatryushkas, nanorice), multi-nanoparticle assemblies (dimers, trimers, quadrumers), and a nanoparticle-over-metallic film, an electromagnetic analog of the spinless Anderson model. PMID:17226945

  13. Intercellular adhesion molecule-1 in the heart.

    PubMed

    Niessen, Hans W M; Krijnen, Paul A J; Visser, Cees A; Meijer, Chris J L M; Hack, C Erik

    2002-11-01

    Intercellular adhesion molecule-1 (ICAM-1) belongs to the superfamily of immunoglobulin-like adhesion molecules. Up-regulation of ICAM-1 occurs in many different pathophysiological processes. Also, cardiomyocytes can express ICAM-1-for example, in acute myocardial infarction. Moreover, inhibition of ICAM-1 expression in the heart dramatically reduces infarct size. Hence, inhibitors of ICAM-1 may provide a novel therapeutic option for acute myocardial infarction.

  14. Semi-Annual Report to Congress: April 1, 1983-September 30, 1983; No. 7. (Submitted pursuant to Public Law 95-452).

    ERIC Educational Resources Information Center

    Office of Inspector General (ED), Washington, DC.

    This semiannual report of the Department of Education's Office of Inspector General summarizes the office's activities in auditing and investigating abuses in the use of federal monies in education and in improving the management of federally funded programs. The audits for a 6-month period ending September 30, 1983, are graphed and significant…

  15. Semi-Annual Report to Congress: April 1, 1984-September 30, 1984. No. 9. (Submitted Pursuant to Public Law 95-452).

    ERIC Educational Resources Information Center

    Office of Inspector General (ED), Washington, DC.

    This ninth semiannual report issued by the United States Department of Education's Office of Inspector General (OIG) summarizes the activities and accomplishments of that office during a 6-month period ending September 30, 1984. A condensation of audits of Department of Education aid programs presents statistics on OIG activities and the…

  16. Modality of semiannual to multidecadal oscillations in global sea surface temperature variability

    NASA Astrophysics Data System (ADS)

    Chen, Ge; Shao, Baomin; Han, Yong; Ma, Jun; Chapron, Bertrand

    2010-03-01

    Repeating the history of study on El Niño-Southern Oscillation (ENSO) in the 1980s, interdecadal oscillation (IDO) in climate variability is currently an area of active research and debate, following the recognition of its emerging significance in nature and science. In this work, a two-dimensional propagating modal extraction technique is applied to a reconstructed global monthly sea surface temperature (SST) data set spanning 1854 through 2007, to examine the spatiotemporal structure of SST variability with an emphasis on the fine modal pattern of IDOs. In the time domain, it is revealed that a canonical modal spectrum of decadal-to-centennial SST variability constitutes four most distinct oscillations with periodicities at 9.0, 13.0, 21.2, and 62.2 years, which are naturally defined as primary modes and are, respectively, termed as the subdecadal mode, the quasidecadal mode, the interdecadal mode, and the multidecadal mode (modes S, Q, I, and M). They join the energetic annual mode (mode A) and two major ENSO modes at 3.7 and 5.8 years (modes B and C), as well as a dozen of secondary modes ranging from semiannual to multidecadal, in determining the key pattern of SST-related climate variability. In the space domain, seven modally dynamic areas, analogous to the Niño regions for ENSO, are clearly identified and are named as IDO zones. Contrary to ENSO, dominant IDO zones are most visible in the extratropical oceans, especially in the North Atlantic/North Pacific sectors, while secondary signatures are observed in the tropical oceans. The array of (four) primary modes with respect to (seven) major zones yields a sophisticated yet canonical pattern of IDOs, leading to a basic conclusion that multimodality (for a given region) and multiregionality (for a given mode) are fundamental features of the IDO system.

  17. Algebraic theory of molecules

    NASA Technical Reports Server (NTRS)

    Iachello, Franco

    1995-01-01

    An algebraic formulation of quantum mechanics is presented. In this formulation, operators of interest are expanded onto elements of an algebra, G. For bound state problems in nu dimensions the algebra G is taken to be U(nu + 1). Applications to the structure of molecules are presented.

  18. Halley's polymeric organic molecules

    NASA Technical Reports Server (NTRS)

    Huebner, W. F.; Boice, D. C.; Korth, A.

    1989-01-01

    The detection of polymeric organic compounds in the mass spectrum of Comet Halley obtained with the Positive Ion Cluster Composition analyzer on Giotto are examined. It is found that, in addition to polyoxymethylene, other polymers and complex molecules may exist in the comet. It is suggested that polymerized hydrogen cyanide may be a source for the observed CN and NH2 jets.

  19. Mighty Molecule Models

    ERIC Educational Resources Information Center

    Brown, Tom; Rushton, Greg; Bencomo, Marie

    2008-01-01

    As part of the SMATHematics Project: The Wonder of Science, The Power of Mathematics--a collaborative partnership between Kennesaw State University and two local school districts, fifth graders had the opportunity to puzzle out chemical formulas of propane, methanol, and other important molecules. In addition, they explored properties that…

  20. Energy-efficiency testing activities of the Mobile Energy Laboratory - Semiannual Report: April 1, 1990, Through September 30, 1990

    SciTech Connect

    Parker, G.B.; Currie, J.W.

    1991-03-01

    This report summarizes energy-efficiency testing activities applying the Mobile Energy Laboratory (MEL) testing capabilities during the third and fourth quarters of fiscal year (FY) 1990. The MELs, developed by the US Department of Energy (DOE) Federal Energy Management Program (FEMP), are administered by Pacific Northwest Laboratory (PNL) and the Naval Energy and Environmental Support Activity (NEESA) for energy testing and energy conservation program support functions at federal facilities. MELs are equipped for the on-site evaluation of energy use efficiency. The using agencies principally fund MEL applications, while DOE/FEMP funds program administration and capability enhancement activities. This report fulfills the requirements established in Section 8 of the MEL Use Plan (PNL-6861) for semiannual reporting on energy-efficiency testing activities using the MEL capabilities. The MEL Use Committee, formally established in 1989, developed the MEL Use Plan and meets semiannually to establish priorities for energy-efficient testing applications using the MEL capabilities. This report describes the testing, test results, and suggested courses of action.

  1. OMG: Open Molecule Generator

    PubMed Central

    2012-01-01

    Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental composition produces all non-isomorphic chemical structures that match that elemental composition. Furthermore, this structure generator can accept as additional input one or multiple non-overlapping prescribed substructures to drastically reduce the number of possible chemical structures. Being open source allows for customization and future extension of its functionality. OMG relies on a modified version of the Canonical Augmentation Path, which grows intermediate chemical structures by adding bonds and checks that at each step only unique molecules are produced. In order to benchmark the tool, we generated chemical structures for the elemental formulas and substructures of different metabolites and compared the results with a commercially available structure generator. The results obtained, i.e. the number of molecules generated, were identical for elemental compositions having only C, O and H. For elemental compositions containing C, O, H, N, P and S, OMG produces all the chemically valid molecules while the other generator produces more, yet chemically impossible, molecules. The chemical completeness of the OMG results comes at the expense of being slower than the commercial generator. In addition to being open source, OMG clearly showed the added value of constraining the solution space by using multiple prescribed substructures as input. We expect this structure generator to be useful in many fields, but to be especially of great importance for metabolomics, where identifying unknown metabolites is still a major bottleneck. PMID:22985496

  2. OMG: Open Molecule Generator.

    PubMed

    Peironcely, Julio E; Rojas-Chertó, Miguel; Fichera, Davide; Reijmers, Theo; Coulier, Leon; Faulon, Jean-Loup; Hankemeier, Thomas

    2012-01-01

    Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental composition produces all non-isomorphic chemical structures that match that elemental composition. Furthermore, this structure generator can accept as additional input one or multiple non-overlapping prescribed substructures to drastically reduce the number of possible chemical structures. Being open source allows for customization and future extension of its functionality. OMG relies on a modified version of the Canonical Augmentation Path, which grows intermediate chemical structures by adding bonds and checks that at each step only unique molecules are produced. In order to benchmark the tool, we generated chemical structures for the elemental formulas and substructures of different metabolites and compared the results with a commercially available structure generator. The results obtained, i.e. the number of molecules generated, were identical for elemental compositions having only C, O and H. For elemental compositions containing C, O, H, N, P and S, OMG produces all the chemically valid molecules while the other generator produces more, yet chemically impossible, molecules. The chemical completeness of the OMG results comes at the expense of being slower than the commercial generator. In addition to being open source, OMG clearly showed the added value of constraining the solution space by using multiple prescribed substructures as input. We expect this structure generator to be useful in many fields, but to be especially of great importance for metabolomics, where identifying unknown metabolites is still a major bottleneck. PMID:22985496

  3. OMG: Open Molecule Generator.

    PubMed

    Peironcely, Julio E; Rojas-Chertó, Miguel; Fichera, Davide; Reijmers, Theo; Coulier, Leon; Faulon, Jean-Loup; Hankemeier, Thomas

    2012-09-17

    Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental composition produces all non-isomorphic chemical structures that match that elemental composition. Furthermore, this structure generator can accept as additional input one or multiple non-overlapping prescribed substructures to drastically reduce the number of possible chemical structures. Being open source allows for customization and future extension of its functionality. OMG relies on a modified version of the Canonical Augmentation Path, which grows intermediate chemical structures by adding bonds and checks that at each step only unique molecules are produced. In order to benchmark the tool, we generated chemical structures for the elemental formulas and substructures of different metabolites and compared the results with a commercially available structure generator. The results obtained, i.e. the number of molecules generated, were identical for elemental compositions having only C, O and H. For elemental compositions containing C, O, H, N, P and S, OMG produces all the chemically valid molecules while the other generator produces more, yet chemically impossible, molecules. The chemical completeness of the OMG results comes at the expense of being slower than the commercial generator. In addition to being open source, OMG clearly showed the added value of constraining the solution space by using multiple prescribed substructures as input. We expect this structure generator to be useful in many fields, but to be especially of great importance for metabolomics, where identifying unknown metabolites is still a major bottleneck.

  4. Ultraviolet Pretreatment of Titanium Dioxide and Tin-Doped Indium Oxide Surfaces as a Promoter of the Adsorption of Organic Molecules in Dry Deposition Processes: Light Patterning of Organic Nanowires.

    PubMed

    Oulad-Zian, Youssef; Sanchez-Valencia, Juan R; Parra-Barranco, Julian; Hamad, Said; Espinos, Juan P; Barranco, Angel; Ferrer, Javier; Coll, Mariona; Borras, Ana

    2015-08-01

    In this article we present the preactivation of TiO2 and ITO by UV irradiation under ambient conditions as a tool to enhance the incorporation of organic molecules on these oxides by evaporation at low pressures. The deposition of π-stacked molecules on TiO2 and ITO at controlled substrate temperature and in the presence of Ar is thoroughly followed by SEM, UV-vis, XRD, RBS, and photoluminescence spectroscopy, and the effect is exploited for the patterning formation of small-molecule organic nanowires (ONWs). X-ray photoelectron spectroscopy (XPS) in situ experiments and molecular dynamics simulations add critical information to fully elucidate the mechanism behind the increase in the number of adsorption centers for the organic molecules. Finally, the formation of hybrid organic/inorganic semiconductors is also explored as a result of the controlled vacuum sublimation of organic molecules on the open thin film microstructure of mesoporous TiO2.

  5. Ultraviolet Pretreatment of Titanium Dioxide and Tin-Doped Indium Oxide Surfaces as a Promoter of the Adsorption of Organic Molecules in Dry Deposition Processes: Light Patterning of Organic Nanowires.

    PubMed

    Oulad-Zian, Youssef; Sanchez-Valencia, Juan R; Parra-Barranco, Julian; Hamad, Said; Espinos, Juan P; Barranco, Angel; Ferrer, Javier; Coll, Mariona; Borras, Ana

    2015-08-01

    In this article we present the preactivation of TiO2 and ITO by UV irradiation under ambient conditions as a tool to enhance the incorporation of organic molecules on these oxides by evaporation at low pressures. The deposition of π-stacked molecules on TiO2 and ITO at controlled substrate temperature and in the presence of Ar is thoroughly followed by SEM, UV-vis, XRD, RBS, and photoluminescence spectroscopy, and the effect is exploited for the patterning formation of small-molecule organic nanowires (ONWs). X-ray photoelectron spectroscopy (XPS) in situ experiments and molecular dynamics simulations add critical information to fully elucidate the mechanism behind the increase in the number of adsorption centers for the organic molecules. Finally, the formation of hybrid organic/inorganic semiconductors is also explored as a result of the controlled vacuum sublimation of organic molecules on the open thin film microstructure of mesoporous TiO2. PMID:26168350

  6. Chemical Recycling of Molecules in Cometary Comae

    NASA Astrophysics Data System (ADS)

    Boice, Daniel C.; Kawakita, Hideyo; Shinnaka, Yoshiharu; Kobayashi, Hitomi

    2015-08-01

    Modeling is essential to understand the important physical and chemical processes that occur in cometary comae, especially the relationship between native and sibling molecules, such as, HCN and CN. Photochemistry is a major source of ions and electrons that further initiate key gas-phase reactions, leading to the plethora of molecules and atoms observed in comets. The effects of photoelectrons that react via impacts are important to the overall ionization in the inner coma. We have found that many molecules undergo protonation reactions with primarily water, followed by electron recombination resulting in the original molecules in a vibrationally excited state. These excited molecules spontaneously emit photons back to the ground state. We identify this series of reactions as chemical “recycling.” We discuss the importance of this mechanism for HCN, NH3, and water in comets. We also identify other relevant processes in the collision-dominated, inner coma of a comet within a global modeling framework to better understand observations and in situ measurements of cometary species, especially relationships between native and sibling molecules for the Rosetta Mission to Comet 67P/Churyumov-Gerasimenko.Acknowledgements: We appreciate support from the NSF Planetary Astronomy Program under Grant No. 0908529. This program is partially supported by the MEXT Supported Program for the Strategic Research Foundation at Private Universities, 2014-2018.

  7. A Sulfide Capacity Prediction Model of CaO-SiO2-MgO-FeO-MnO-Al2O3 Slags during the LF Refining Process Based on the Ion and Molecule Coexistence Theory

    NASA Astrophysics Data System (ADS)

    Yang, Xue-Min; Zhang, Meng; Shi, Cheng-Bin; Chai, Guo-Ming; Zhang, Jian

    2012-04-01

    A sulfide capacity prediction model of CaO-SiO2-MgO-FeO-MnO-Al2O3 ladle furnace (LF) refining slags has been developed based on the ion and molecule coexistence theory (IMCT). The predicted sulfide capacity of the LF refining slags has better accuracy than the measured sulfide capacity of the slags at the middle and final stages during the LF refining process. Increasing slag binary basicity, optical basicity, and the Mannesmann index can lead to an increase of the predicted sulfide capacity for the LF refining slags as well as to an increase of the sulfur distribution ratio between the slags and molten steel at the middle and final stages during the LF refining process. The calculated equilibrium mole numbers, mass action concentrations of structural units or ion couples, rather than mass percentages of components, are recommended to represent the slag composition for correlating with the sulfide capacity of the slags. The developed sulfide capacity IMCT model can calculate not only the total sulfide capacity of the slags but also the respective sulfide capacity of free CaO, MgO, FeO, and MnO in the slags. The comprehensive contribution of the combined ion couples (Ca2+ + O2-) and (Mn2+ + O2-) on the desulfurization reactions accounts for 96.23 pct; meanwhile, the average contribution of the ion couple (Fe2+ + O2-) and (Mg2+ + O2-) only has a negligible contribution as 3.13 pct and 0.25 pct during the LF refining process, respectively. The oxygen activity of bulk molten steel in LF is controlled by the [Al]-[O] equilibrium, and the oxygen activity of molten steel at the slag-metal interface is controlled by the (FeO)-[O] equilibrium. The ratio of the oxygen activity of molten steel at the slag-metal interface to the oxygen activity of bulk molten steel will decrease from 37 to 5 at the initial stage, and further decrease from 28 to 4 at the middle stage, but will maintain at a reliable constant as 5 to 14 at the final stage during the LF refining process. The

  8. Cometary Parent Molecules

    NASA Astrophysics Data System (ADS)

    Feldman, Paul

    1990-12-01

    We propose to use HRS observations of a suitable target-of-opportunity comet to study two outstanding problems related to the composition of the volatile component of the cometary nucleus. These problems concern two species, CO and S2, which have been observed in the cometary coma and identified as "parent" molecules sublimating directly from the nucleus. Both of these molecules have their principal fluorescent emissions in the vaccuum ultraviolet. The high spectral resolution will allow the determination of the rotational temperature of CO, which is diagnostic of the source temperature and the excitation mechanism of the observed emission. The determination of the abundance of both CO and S2 in the primarily water ice of the nucleus can serve to constrain current models of comet formation in the primordial solar nebula.

  9. Single-Molecule Studies in Live Cells

    NASA Astrophysics Data System (ADS)

    Yu, Ji

    2016-05-01

    Live-cell single-molecule experiments are now widely used to study complex biological processes such as signal transduction, self-assembly, active trafficking, and gene regulation. These experiments' increased popularity results in part from rapid methodological developments that have significantly lowered the technical barriers to performing them. Another important advance is the development of novel statistical algorithms, which, by modeling the stochastic behaviors of single molecules, can be used to extract systemic parameters describing the in vivo biochemistry or super-resolution localization of biological molecules within their physiological environment. This review discusses recent advances in experimental and computational strategies for live-cell single-molecule studies, as well as a selected subset of biological studies that have utilized these new technologies.

  10. Photonic Molecule Lasers Revisited

    NASA Astrophysics Data System (ADS)

    Gagnon, Denis; Dumont, Joey; Déziel, Jean-Luc; Dubé, Louis J.

    2014-05-01

    Photonic molecules (PMs) formed by coupling two or more optical resonators are ideal candidates for the fabrication of integrated microlasers, photonic molecule lasers. Whereas most calculations on PM lasers have been based on cold-cavity (passive) modes, i.e. quasi-bound states, a recently formulated steady-state ab initio laser theory (SALT) offers the possibility to take into account the spectral properties of the underlying gain transition, its position and linewidth, as well as incorporating an arbitrary pump profile. We will combine two theoretical approaches to characterize the lasing properties of PM lasers: for two-dimensional systems, the generalized Lorenz-Mie theory will obtain the resonant modes of the coupled molecules in an active medium described by SALT. Not only is then the theoretical description more complete, the use of an active medium provides additional parameters to control, engineer and harness the lasing properties of PM lasers for ultra-low threshold and directional single-mode emission. We will extend our recent study and present new results for a number of promising geometries. The authors acknowledge financial support from NSERC (Canada) and the CERC in Photonic Innovations of Y. Messaddeq.

  11. Spin Hall separation of ultracold atom-molecule mixed gases

    NASA Astrophysics Data System (ADS)

    Ye, Chong; Fu, Li-Bin; Liu, Jie

    2016-05-01

    We propose a theoretical scheme to separate a molecular cloud from atoms in analogy to the spin Hall effect and to completely transfer Feshbach molecules to the ground state by applying a spatially modulated laser field to an atom-molecule mixed gas. In particular, the laser-molecule interaction induces a synthetic U(1) gauge potential for the dressed molecular dark state. Through numerical simulation, we demonstrate that such a gauge field leads to a spin Hall separation of atoms and molecules. In such a process, molecules can be transformed into the ground state completely.

  12. Simulation Studies of Protein and Small Molecule Interactions and Reaction.

    PubMed

    Yang, L; Zhang, J; Che, X; Gao, Y Q

    2016-01-01

    Computational studies of protein and small molecule (protein-ligand/enzyme-substrate) interactions become more and more important in biological science and drug discovery. Computer modeling can provide molecular details of the processes such as conformational change, binding, and transportation of small molecules/proteins, which are not easily to be captured in experiments. In this chapter, we discussed simulation studies of both protein and small molecules from three aspects: conformation sampling, transportations of small molecules in enzymes, and enzymatic reactions involving small molecules. Both methodology developments and examples of simulation studies in this field were presented.

  13. Simulation Studies of Protein and Small Molecule Interactions and Reaction.

    PubMed

    Yang, L; Zhang, J; Che, X; Gao, Y Q

    2016-01-01

    Computational studies of protein and small molecule (protein-ligand/enzyme-substrate) interactions become more and more important in biological science and drug discovery. Computer modeling can provide molecular details of the processes such as conformational change, binding, and transportation of small molecules/proteins, which are not easily to be captured in experiments. In this chapter, we discussed simulation studies of both protein and small molecules from three aspects: conformation sampling, transportations of small molecules in enzymes, and enzymatic reactions involving small molecules. Both methodology developments and examples of simulation studies in this field were presented. PMID:27497167

  14. Overexpressed Down Syndrome Cell Adhesion Molecule (DSCAM) Deregulates P21-Activated Kinase (PAK) Activity in an In Vitro Neuronal Model of Down Syndrome: Consequences on Cell Process Formation and Extension.

    PubMed

    Pérez-Núñez, Ramón; Barraza, Natalia; Gonzalez-Jamett, Arlek; Cárdenas, Ana Maria; Barnier, Jean-Vianney; Caviedes, Pablo

    2016-07-01

    In humans, Down syndrome (DS) is caused by the presence of an extra copy of autosome 21. The most striking finding in DS patients is intellectual disability and the onset of Alzheimer's disease (AD)-like neuropathology in adulthood. Gene overdose is most likely to underlie both developmental impairments, as well as altered neuronal function in DS. Lately, the disruption of cellular signaling and regulatory pathways has been implicated in DS pathophysiology, and many of such pathways may represent common targets for diverse DS-related genes, which could in turn represent attractive therapeutical targets. In this regard, one DS-related gene Down Syndrome Cell Adhesion Molecule (DSCAM), has important functions in neuronal proliferation, maturation, and synaptogenesis. p21-associated kinases (PAKs) appear as a most interesting possibility for study, as DSCAM is known to regulate the PAKs pathway. Hence, in DS, overexpressed DSCAM could deregulate PAKs activity and affect signaling pathways that regulate synaptic plasticity such as dendritic spine dynamics and axon guidance and growth. In the present work, we used an immortalized cell line derived from the cerebral cortex of an animal model of DS such as the trisomy 16 (Ts16) fetal mouse (named CTb), and a similar cell line established from a normal littermate (named CNh), to study the effect of DSCAM in the PAKs pathway. The present study shows that DSCAM is overexpressed in CTb cells by approximately twofold, compared to CNh cells. Congruently, PAK1, as well as its downstream effectors LIMK and cofilin, stay phosphorylated for longer periods after DSCAM activation in the CTb cells, leading to an altered actin dynamics, expressed as an increased basal F/G ratio and reduced neurite growth, in the trisomic condition. The present work presents the correlation between DSCAM gene overexpression and a dysregulation of the PAK pathway, resulting in altered morphological parameters of neuronal plasticity in the trisomic cell

  15. Watching single molecules dance

    NASA Astrophysics Data System (ADS)

    Mehta, Amit Dinesh

    Molecular motors convert chemical energy, from ATP hydrolysis or ion flow, into mechanical motion. A variety of increasingly precise mechanical probes have been developed to monitor and perturb these motors at the single molecule level. Several outstanding questions can be best approached at the single molecule level. These include: how far does a motor progress per energy quanta consumed? how does its reaction cycle respond to load? how many productive catalytic cycles can it undergo per diffusional encounter with its track? and what is the mechanical stiffness of a single molecule connection? A dual beam optical trap, in conjunction with in vitro ensemble motility assays, has been used to characterize two members of the myosin superfamily: muscle myosin II and chick brain myosin V. Both move the helical polymer actin, but myosin II acts in large ensembles to drive muscle contraction or cytokinesis, while myosin V acts in small numbers to transport vesicles. An optical trapping apparatus was rendered sufficiently precise to identify a myosin working stroke with 1nm or so, barring systematic errors such as those perhaps due to random protein orientations. This and other light microscopic motility assays were used to characterize myosin V: unlike myosin II this vesicle transport protein moves through many increments of travel while remaining strongly bound to a single actin filament. The step size, stall force, and travel distance of myosin V reveal a remarkably efficient motor capable of moving along a helical track for over a micrometer without significantly spiraling around it. Such properties are fully consistent with the putative role of an organelle transport motor, present in small numbers to maintain movement over long ranges relative to cellular size scales. The contrast between myosin II and myosin V resembles that between a human running on the moon and one walking on earth, where the former allows for faster motion when in larger ensembles but for less

  16. Evidence of water molecules--a statistical evaluation of water molecules based on electron density.

    PubMed

    Nittinger, Eva; Schneider, Nadine; Lange, Gudrun; Rarey, Matthias

    2015-04-27

    Water molecules play important roles in many biological processes, especially when mediating protein-ligand interactions. Dehydration and the hydrophobic effect are of central importance for estimating binding affinities. Due to the specific geometric characteristics of hydrogen bond functions of water molecules, meaning two acceptor and two donor functions in a tetrahedral arrangement, they have to be modeled accurately. Despite many attempts in the past years, accurate prediction of water molecules-structurally as well as energetically-remains a grand challenge. One reason is certainly the lack of experimental data, since energetic contributions of water molecules can only be measured indirectly. However, on the structural side, the electron density clearly shows the positions of stable water molecules. This information has the potential to improve models on water structure and energy in proteins and protein interfaces. On the basis of a high-resolution subset of the Protein Data Bank, we have conducted an extensive statistical analysis of 2.3 million water molecules, discriminating those water molecules that are well resolved and those without much evidence of electron density. In order to perform this classification, we introduce a new measurement of electron density around an individual atom enabling the automatic quantification of experimental support. On the basis of this measurement, we present an analysis of water molecules with a detailed profile of geometric and structural features. This data, which is freely available, can be applied to not only modeling and validation of new water models in structural biology but also in molecular design.

  17. Molecules in crystals

    NASA Astrophysics Data System (ADS)

    Spackman, Mark A.

    2013-04-01

    Hirshfeld surface analysis has developed from the serendipitous discovery of a novel partitioning of the crystal electron density into discrete molecular fragments, to a suite of computational tools used widely for the identification, analysis and discussion of intermolecular interactions in molecular crystals. The relationship between the Hirshfeld surface and very early ideas on the internal structure of crystals is outlined, and applications of Hirshfeld surface analysis are presented for three molecules of historical importance in the development of modern x-ray crystallography: hexamethylbenzene, hexamethylenetetramine and diketopiperazine.

  18. Characterization of Interstellar Organic Molecules

    SciTech Connect

    Gencaga, Deniz; Knuth, Kevin H.; Carbon, Duane F.

    2008-11-06

    Understanding the origins of life has been one of the greatest dreams throughout history. It is now known that star-forming regions contain complex organic molecules, known as Polycyclic Aromatic Hydrocarbons (PAHs), each of which has particular infrared spectral characteristics. By understanding which PAH species are found in specific star-forming regions, we can better understand the biochemistry that takes place in interstellar clouds. Identifying and classifying PAHs is not an easy task: we can only observe a single superposition of PAH spectra at any given astrophysical site, with the PAH species perhaps numbering in the hundreds or even thousands. This is a challenging source separation problem since we have only one observation composed of numerous mixed sources. However, it is made easier with the help of a library of hundreds of PAH spectra. In order to separate PAH molecules from their mixture, we need to identify the specific species and their unique concentrations that would provide the given mixture. We develop a Bayesian approach for this problem where sources are separated from their mixture by Metropolis Hastings algorithm. Separated PAH concentrations are provided with their error bars, illustrating the uncertainties involved in the estimation process. The approach is demonstrated on synthetic spectral mixtures using spectral resolutions from the Infrared Space Observatory (ISO). Performance of the method is tested for different noise levels.

  19. Auxin biology revealed by small molecules.

    PubMed

    Ma, Qian; Robert, Stéphanie

    2014-05-01

    The plant hormone auxin regulates virtually every aspect of plant growth and development and unraveling its molecular and cellular modes of action is fundamental for plant biology research. Chemical genomics is the use of small molecules to modify protein functions. This approach currently rises as a powerful technology for basic research. Small compounds with auxin-like activities or affecting auxin-mediated biological processes have been widely used in auxin research. They can serve as a tool complementary to genetic and genomic methods, facilitating the identification of an array of components modulating auxin metabolism, transport and signaling. The employment of high-throughput screening technologies combined with informatics-based chemical design and organic chemical synthesis has since yielded many novel small molecules with more instantaneous, precise and specific functionalities. By applying those small molecules, novel molecular targets can be isolated to further understand and dissect auxin-related pathways and networks that otherwise are too complex to be elucidated only by gene-based methods. Here, we will review examples of recently characterized molecules used in auxin research, highlight the strategies of unraveling the mechanisms of these small molecules and discuss future perspectives of small molecule applications in auxin biology. PMID:24252105

  20. Self-Assemblies of novel molecules, VECAR

    NASA Astrophysics Data System (ADS)

    Shrestha, Bijay; Kim, Hye-Young; Lee, Soojin; Novak, Brian; Moldovan, Dorel

    2015-03-01

    VECAR is a newly synthesized molecule, which is an amphiphilic antioxidant molecule that consists of two molecular groups, vitamin-E and Carnosine, linked by a hydrocarbon chain. The hydrocarbon chain is hydrophobic and both vitamin-E and Carnosine ends are hydrophilic. In the synthesis process, the length of the hydrophobic chain of VECAR molecules can vary from the shortest (n =0) to the longest (n =18), where n indicates the number of carbon atoms in the chain. We conducted MD simulation studies of self-assembly of VECAR molecules in water using GROMACS on LONI HPC resources. Our study shows that there is a strong correlation between the shape and atomistic structure of the self-assembled nano-structures (SANs) and the chain-length (n) of VECAR molecules. We will report the results of data analyses including the atomistic structure of each SANs and the dynamic and energetic mechanisms of their formation as function of time. In summary, both VECAR molecules of chain-length n =18 and 9 form worm-like micelles, which may be used as a drug delivery system. This research is supported by the Louisiana Board of Regents-RCS Grant (LEQSF(2012-15)-RD-A-19).

  1. Vibrational Cooling of Photoassociated Homonuclear Cold Molecules

    NASA Astrophysics Data System (ADS)

    Passagem, Henry; Ventura, Paulo; Tallant, Jonathan; Marcassa, Luis

    2015-05-01

    In this work, we produce vibrationally cold homonuclear Rb molecules using spontaneous optical pumping. The vibrationally cooled molecules are produced in three steps. In the first step, we use a photoassociation laser to produce molecules in high vibrational levels of the singlet ground state. Then in a second step, a 50 W broadband laser at 1071 nm, which bandwidth is about 2 nm, is used to transfer the molecules to lower vibrational levels via optical pumping through the excited state. This process transfers the molecules from vibrational levels around ν ~= 113 to a distribution of levels below ν = 35 . The molecules can be further cooled using a broadband light source near 685 nm. In order to obtain such broadband source, we have used a 5 mW superluminescent diode, which is amplified in a tapered amplifier using a double pass configuration. After the amplification, the spectrum is properly shaped and we end up with about 90 mW distributed in the 682-689 nm range. The final vibrational distribution is probed using resonance-enhanced multiphoton ionization with a pulsed dye laser near 670 nm operating at 4KHz. The results are presented and compared with theoretical simulations. This work was supported by Fapesp and INCT-IQ.

  2. Sol-gel method for encapsulating molecules

    DOEpatents

    Brinker, C. Jeffrey; Ashley, Carol S.; Bhatia, Rimple; Singh, Anup K.

    2002-01-01

    A method for encapsulating organic molecules, and in particular, biomolecules using sol-gel chemistry. A silica sol is prepared from an aqueous alkali metal silicate solution, such as a mixture of silicon dioxide and sodium or potassium oxide in water. The pH is adjusted to a suitably low value to stabilize the sol by minimizing the rate of siloxane condensation, thereby allowing storage stability of the sol prior to gelation. The organic molecules, generally in solution, is then added with the organic molecules being encapsulated in the sol matrix. After aging, either a thin film can be prepared or a gel can be formed with the encapsulated molecules. Depending upon the acid used, pH, and other processing conditions, the gelation time can be from one minute up to several days. In the method of the present invention, no alcohols are generated as by-products during the sol-gel and encapsulation steps. The organic molecules can be added at any desired pH value, where the pH value is generally chosen to achieve the desired reactivity of the organic molecules. The method of the present invention thereby presents a sufficiently mild encapsulation method to retain a significant portion of the activity of the biomolecules, compared with the activity of the biomolecules in free solution.

  3. Ultra-cold molecule production.

    SciTech Connect

    Ramirez-Serrano, Jamie; Chandler, David W.; Strecker, Kevin; Rahn, Larry A.

    2005-12-01

    The production of Ultra-cold molecules is a goal of many laboratories through out the world. Here we are pursuing a unique technique that utilizes the kinematics of atomic and molecular collisions to achieve the goal of producing substantial numbers of sub Kelvin molecules confined in a trap. Here a trap is defined as an apparatus that spatially localizes, in a known location in the laboratory, a sample of molecules whose temperature is below one degree absolute Kelvin. Further, the storage time for the molecules must be sufficient to measure and possibly further cool the molecules. We utilize a technique unique to Sandia to form cold molecules from near mass degenerate collisions between atoms and molecules. This report describes the progress we have made using this novel technique and the further progress towards trapping molecules we have cooled.

  4. Modelling water molecules inside cyclic peptide nanotubes

    NASA Astrophysics Data System (ADS)

    Tiangtrong, Prangsai; Thamwattana, Ngamta; Baowan, Duangkamon

    2016-03-01

    Cyclic peptide nanotubes occur during the self-assembly process of cyclic peptides. Due to the ease of synthesis and ability to control the properties of outer surface and inner diameter by manipulating the functional side chains and the number of amino acids, cyclic peptide nanotubes have attracted much interest from many research areas. A potential application of peptide nanotubes is their use as artificial transmembrane channels for transporting ions, biomolecules and waters into cells. Here, we use the Lennard-Jones potential and a continuum approach to study the interaction of a water molecule in a cyclo[(- D-Ala- L-Ala)_4-] peptide nanotube. Assuming that each unit of a nanotube comprises an inner and an outer tube and that a water molecule is made up of a sphere of two hydrogen atoms uniformly distributed over its surface and a single oxygen atom at the centre, we determine analytically the interaction energy of the water molecule and the peptide nanotube. Using this energy, we find that, independent of the number of peptide units, the water molecule will be accepted inside the nanotube. Once inside the nanotube, we show that a water molecule prefers to be off-axis, closer to the surface of the inner nanotube. Furthermore, our study of two water molecules inside the peptide nanotube supports the finding that water molecules form an array of a 1-2-1-2 file inside peptide nanotubes. The theoretical study presented here can facilitate thorough understanding of the behaviour of water molecules inside peptide nanotubes for applications, such as artificial transmembrane channels.

  5. Title V Semi-Annual Emissions Report for Permit P100R1 July 1, 2011 - December 31, 2011

    SciTech Connect

    Whetham, Walter

    2012-03-15

    Reports of actual emissions from permitted sources in Section 2.0 shall be submitted on a 6 month basis. Reports shall not include emissions from insignificant activities. Emission estimates of criteria pollutants NOx, CO, SO2, PM and VOCs shall not include fugitive emissions. Emission estimates of HAPs shall include fugitive emissions. The reports shall include a comparison of actual emissions that occurred during the reporting period with the facility-wide allowable emission limits specified in Section 2.11 of this permit. The report required by Condition 4.1 shall be submitted within 90 days from the end of the reporting period. The semiannual report required by Condition 4.2 shall be submitted within 45 days from the end of the reporting period. The reporting periods are January 1st to June 30th and July 1st to December 31st. This condition is pursuant to 20.2.70.302.E.1 NMAC.

  6. F-Area Hazardous Waste Management Facility Semiannual Corrective Action Report, First and Second Quarter 1998, Volume I and II

    SciTech Connect

    Chase, J.

    1998-10-30

    This report addresses groundwater quality and monitoring data during first and second quarter 1998 for the F-Area Hazardous Waste management Facility (HWMF). The report fulfills the semiannual reporting requirements of Module III, Section D, of the 1995 Resource Conservation and Recovery Act (RCRA) Renewal Permit (South Carolina Hazardous and Mixed Waste Permit SC1-890-008-989), effective October 5, 1995 (hereafter referred to as the RCRA permit), and Section C of the Underground Injection Control Permit Application hereafter referred to as the Section C of the Underground Injection Control Permit Application (hereafter referred to as the UIC permit). The HWMF is described in the Introduction to Module III, Section C, of the RCRA permit.

  7. Semi-annual report of the Department of Energy, Office of Environmental Restoration and Waste Management, Quality Assessment Program

    SciTech Connect

    Sanderson, C.G.; Klusek, C.S.

    1993-07-01

    This Quality Assessment Program (QAP) is designed to test the quality of the environmental measurements being reported to the Department of Energy by its contractors. Since 1976, real or synthetic environmental samples that have been prepared and thoroughly analyzed at the Environmental Measurements Laboratory (EML) have been distributed at first quarterly and then semi-annually to these contractors. Their results, which are returned to EML within 90 days, are compiled with EML`s results and are reported back to the participating contractors 30 days later. A summary of the reported results is available to the participants 3 days after the reporting deadline via a modem-telephone connection to the EML computer. This report presents the results from the analysis of the 38th set of environmental quality assessment samples (QAP XXXVIII) that were received on or before June 2, 1993.

  8. Molecules Best Paper Award 2013.

    PubMed

    McPhee, Derek J

    2013-02-05

    Molecules has started to institute a "Best Paper" award to recognize the most outstanding papers in the area of natural products, medicinal chemistry and molecular diversity published in Molecules. We are pleased to announce the second "Molecules Best Paper Award" for 2013.

  9. Method of monitoring photoactive organic molecules in-situ during gas-phase deposition of the photoactive organic molecules

    DOEpatents

    Forrest, Stephen R.; Vartanian, Garen; Rolin, Cedric

    2015-06-23

    A method for in-situ monitoring of gas-phase photoactive organic molecules in real time while depositing a film of the photoactive organic molecules on a substrate in a processing chamber for depositing the film includes irradiating the gas-phase photoactive organic molecules in the processing chamber with a radiation from a radiation source in-situ while depositing the film of the one or more organic materials and measuring the intensity of the resulting photoluminescence emission from the organic material. One or more processing parameters associated with the deposition process can be determined from the photoluminescence intensity data in real time providing useful feedback on the deposition process.

  10. Ultracold molecules from the bottom-up

    NASA Astrophysics Data System (ADS)

    Zhang, Jessie T.; Hutzler, Nicholas R.; Liu, Lee R.; Yu, Yichao; Ni, Kang-Kuen

    2016-05-01

    Ultracold polar molecules exhibit strong, long-range, and tunable dipole-dipole interactions that may be utilized for a wide range of studies in quantum simulation and quantum information processing. To realize the full potential of these studies, it is desirable to have a low entropy sample of ultracold polar molecules with full control over both internal and external states, as well as inter-particle interactions. We work toward this goal with a new, bottom-up approach using the highly polar NaCs molecule. The key steps of our scheme are trapping single Na and Cs atoms in optical dipole traps, cooling the atoms to their motional ground state using Raman sideband cooling, and finally coherently transferring them to ground state NaCs molecules via a two-photon process. This approach should enable creation of low entropy samples with full control over all degrees of freedom, as well as realizing the possibility of single-site read-out and manipulation of molecules.

  11. Semi-annual sampling of Fourmile Branch and its seeplines in the F and H Areas of SRS: July 1992

    SciTech Connect

    Dixon, K.L.; Rogers, V.A.

    1994-04-01

    In July 1992, water samples were collected from Fourmile Branch (FMB) and its seeplines in the vicinity of the F and H-Area seepage basins. The samples were collected from five seepline locations in F Area, five seepline locations in H Area, and three stream locations on FMB. The sampling event was the first in a series of three semi-annual sampling event was the first in a series of three semi-annual sampling events aimed at characterizing the shallow groundwater outcropping into FMB and its wetlands. In the past, this groundwater has been shown to contain contaminants migrating from the F- and H-Area seepage basins. The samples were analyzed for Appendix 9 metals, various radionuclides, selected volatile compounds, and selected inorganic constituents and parameters. Results from the July 1992 sampling event suggest that the seeplines in both F and H Areas and FMB continue to be influenced by contaminants migrating from the F- and H-Area seepage basins. However, when compared to 1989 measurements, the concentrations of most of the constituents have declined. Contaminant concentration measured in July 1992 were compared to primary drinking water standards (PDWS), secondary drinking water standards (SDWS), and maximum contaminant levels (MCL) enforceable in 1993. Results were also compared to 1989 measurements at corresponding sampling locations and to background samples collected as part of the July 1992 sampling event. Using two different statistical tests, concentrations of selected F- and H-Area seepline analytes were compared to background samples. These tests were designed to detect if concentrations of contaminants along the F- and H-Area seeplines were greater than background concentrations.

  12. Polypetide signaling molecules in plant development

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Intercellular communication mediated by small signaling molecules is a key mechanism for coordinating plant growth and development. In the past few years, polypeptide signals have been shown to play prominent roles in processes as diverse as shoot and root meristem maintenance, vascular differentiat...

  13. Leishmania molecules that mediate intracellular pathogenesis.

    PubMed

    Kima, Peter E

    2014-09-01

    Parasites of the Leishmania genus are the causative agents of a complex disease called leishmaniasis. Many activities of infected cells including their responses to a range of stimuli are modulated by Leishmania parasites. This review will profile some of the parasite molecules that target host cell processes for which there has been recent progress.

  14. Cold and ultracold molecules: spotlight on orbiting resonances.

    PubMed

    Chandler, David W

    2010-03-21

    There is great interest in the production of cold molecules, at temperatures below 1 K, and ultracold molecules, at temperatures below 1 mK. Such molecules have potential applications in areas ranging from precision measurement to quantum information storage and processing, and quantum gases of ultracold polar molecules are expected to exhibit novel quantum phases. In addition, cold molecules open up a new domain for collision physics, dominated by long-range forces and scattering resonances. There have been major recent advances both in cooling molecules from room temperature and in forming molecules in ultracold atomic gases. As these techniques mature, and cold and ultracold samples are more accessible, collision studies at previously unavailable energies will be possible. This spotlight article will highlight some of the background and motivation for studying collisions at low energies and will direct readers to recent articles on the recent experimental advancements.

  15. Automated imaging system for single molecules

    DOEpatents

    Schwartz, David Charles; Runnheim, Rodney; Forrest, Daniel

    2012-09-18

    There is provided a high throughput automated single molecule image collection and processing system that requires minimal initial user input. The unique features embodied in the present disclosure allow automated collection and initial processing of optical images of single molecules and their assemblies. Correct focus may be automatically maintained while images are collected. Uneven illumination in fluorescence microscopy is accounted for, and an overall robust imaging operation is provided yielding individual images prepared for further processing in external systems. Embodiments described herein are useful in studies of any macromolecules such as DNA, RNA, peptides and proteins. The automated image collection and processing system and method of same may be implemented and deployed over a computer network, and may be ergonomically optimized to facilitate user interaction.

  16. Forces in molecules.

    PubMed

    Hernández-Trujillo, Jesús; Cortés-Guzmán, Fernando; Fang, De-Chai; Bader, Richard F W

    2007-01-01

    Chemistry is determined by the electrostatic forces acting within a collection of nuclei and electrons. The attraction of the nuclei for the electrons is the only attractive force in a molecule and is the force responsible for the bonding between atoms. This is the attractive force acting on the electrons in the Ehrenfest force and on the nuclei in the Feynman force, one that is countered by the repulsion between the electrons in the former and by the repulsion between the nuclei in the latter. The virial theorem relates these forces to the energy changes resulting from interactions between atoms. All bonding, as signified by the presence of a bond path, has a common origin in terms of the mechanics determined by the Ehrenfest, Feynman and virial theorems. This paper is concerned in particular with the mechanics of interaction encountered in what are classically described as 'nonbonded interactions'--are atoms that 'touch' bonded or repelling one another?

  17. Molecules in the Spotlight

    SciTech Connect

    Cryan, James

    2010-01-26

    SLAC has just unveiled the world's first X-ray laser, the LCLS. This machine produces pulses of X-rays that are ten billion times brighter than those from conventional sources. One of the goals of this machine is to make movies of chemical reactions, including reactions necessary for life and reactions that might power new energy technologies. This public lecture will show the first results from the LCLS. As a first target, we have chosen nitrogen gas, the main component of the air we breathe. Using the unprecedented power of the LCLS X-rays as a blasting torch, we have created new forms of this molecule and with unique electronic arrangements. Please share with us the first insights from this new technology.

  18. Forces in molecules.

    PubMed

    Hernández-Trujillo, Jesús; Cortés-Guzmán, Fernando; Fang, De-Chai; Bader, Richard F W

    2007-01-01

    Chemistry is determined by the electrostatic forces acting within a collection of nuclei and electrons. The attraction of the nuclei for the electrons is the only attractive force in a molecule and is the force responsible for the bonding between atoms. This is the attractive force acting on the electrons in the Ehrenfest force and on the nuclei in the Feynman force, one that is countered by the repulsion between the electrons in the former and by the repulsion between the nuclei in the latter. The virial theorem relates these forces to the energy changes resulting from interactions between atoms. All bonding, as signified by the presence of a bond path, has a common origin in terms of the mechanics determined by the Ehrenfest, Feynman and virial theorems. This paper is concerned in particular with the mechanics of interaction encountered in what are classically described as 'nonbonded interactions'--are atoms that 'touch' bonded or repelling one another? PMID:17328425

  19. Adsorption of polar molecules on krypton clusters.

    PubMed

    Rosso, A; Pokapanich, W; Ohrwall, G; Svensson, S; Björneholm, O; Tchaplyguine, M

    2007-08-28

    The formation process of binary clusters has been studied using synchrotron based core level photoelectron spectroscopy. Free neutral krypton clusters have been produced by adiabatic expansion and doped with chloromethane molecules using the pickup technique. The comparison between the integrated intensities, linewidths, and level shifts of the cluster features of pure krypton and of chloromethane-krypton clusters has been used to obtain information about the cluster geometry. We have shown that most of the chloromethane molecules remain on the surface of the clusters.

  20. Molecular spintronics using single-molecule magnets.

    PubMed

    Bogani, Lapo; Wernsdorfer, Wolfgang

    2008-03-01

    A revolution in electronics is in view, with the contemporary evolution of the two novel disciplines of spintronics and molecular electronics. A fundamental link between these two fields can be established using molecular magnetic materials and, in particular, single-molecule magnets. Here, we review the first progress in the resulting field, molecular spintronics, which will enable the manipulation of spin and charges in electronic devices containing one or more molecules. We discuss the advantages over more conventional materials, and the potential applications in information storage and processing. We also outline current challenges in the field, and propose convenient schemes to overcome them.

  1. Single-molecule electrophoresis. Final report

    SciTech Connect

    Castro, A.; Shera, E.B.

    1996-05-22

    A novel method for the detection and identification of single molecules in solution has been devised, computer-simulated, and experimentally achieved. The technique involves the determination of electrophoretic velocities by measuring the time required by individual molecules to travel a fixed distance between two laser beams. Computer simulations of the process were performed beforehand in order to estimate the experimental feasibility of the method, and to determine the optimum values for the various experimental parameters. Examples of the use of the technique for the ultrasensitive detection and identification of rhodamine-6G, a mixture of DNA restriction fragments, and a mixture of proteins in aqueous solution are presented.

  2. Inspector General Semiannual Report to Congress - October 1, 2008 - March 31, 2009

    SciTech Connect

    2008-10-01

    On behalf of the Department of Energy's Office of Inspector General, I am pleased to submit our Semiannual Report to Congress for the period ending March 31, 2009. The Report highlights key accomplishments of the Office of Inspector General, particularly pertaining to our efforts to ensure the economy, efficiency, and effectiveness of Department of Energy operations. Details pertaining to some of our most significant reviews and projects are presented in the Report. This reporting period has been quite eventful. On February 17, 2009, the President signed the American Recovery and Reinvestment Act of 2009. The stated intent of this new legislation is to strengthen the U.S. economy through the creation of new jobs, aiding State and local governments with budget shortfalls, cutting taxes for working families, and investing in the long-term health of the Nation's economic prosperity. The Recovery Act establishes the status of the Nation's energy supply as a prime focus. Specifically, the Department of Energy will receive approximately $40 billion for various energy, environmental, and science programs and initiatives. The passage of this legislation makes the coming months an exciting and transformative time for the Department of Energy and the Office of Inspector General. In recognition of the need for effective oversight to protect taxpayer interests, the Recovery Act includes the creation of the Recovery Act Accountability and Transparency Board and mandates specific actions by the Inspectors General. I will be a permanent member of this newly created Board, along with nine other Inspectors General whose agencies are significant recipients of Recovery Act funds. Since the passage of the legislation, my office has developed a strategy consistent with the objectives outlined in the Recovery Act. The overarching goal of the strategy is to ensure that the taxpayers interests relating to the performance and results of the Recovery Act are protected. During this reporting

  3. Inertial Conference Fusion Semiannual Report October 1999 - March 2000, Volume 1, Number 1

    SciTech Connect

    Hammel, B A

    2000-03-01

    This first issue of the ''ICF Semiannual Report'' contains articles whose diverse subjects attest to the broad technical and scientific challenges that are at the forefront of the ICF program at LLNL. The first article describes the progress being made at solving the surface roughness problem on capsule mandrels. All NIF capsule options, except machined beryllium, require a mandrel upon which the ablator is deposited. This mandrel sets the baseline sphericity of the final capsule. Problems involving defects in the mandrel have been overcome using various techniques so that 2-mm-size mandrels can now be made that meet the NIF design specification. The second article validates and provides a detailed numerical investigation of the shadowgraph technique currently used to diagnose the surface roughness of a fuel ice layer inside of a transparent capsule. It is crucial for the success of the indirect-drive ignition targets that the techniques used to characterize ice-surface roughness be well understood. This study identifies methods for analyzing the bright band that give an accurate measure of the ice-surface roughness. The third article describes a series of realistic laser and target modifications that can lead to 3-4 times more energy coupling and 10 times greater yield from a NIF indirect-drive ignition target. Target modifications include using various mixtures of rare-earth and other high-Z metals as hohlraum wall material and adjusting the laser-entrance-hole size and the case-to-capsule size ratio. Each option is numerically examined separately and together. The fourth article reviews how detailed x-ray and Thomson scattering measurements from a high-density and high-temperature gasbag plasma are used to test spectroscopic modeling techniques. There is good agreement between the model and experimental dielectronic capture satellite intensities. However, improvements are required in the modeling of inner shell collisionally populated satellite states. These

  4. Isomerization reactions on single adsorbed molecules.

    PubMed

    Morgenstern, Karina

    2009-02-17

    (111), a reversible configurational (cis-trans) isomerization of amino-nitro-azobenzene on Au(111), a constitutional (meta-ortho) isomerization of chloronitrobenzene molecules adsorbed on Cu(111) and Au(111), and a constitutional (meta-para) isomerization of dichlorobenzene molecules adsorbed on Cu(111) and Ag(111). These studies demonstrate that we can induce a variety of isomerization reactions by electron excitation on a metal surface. Our model isomerization studies provide a way to manipulate properties of single molecules, changing both their geometric structure and their physicochemical properties. The control of isomerization of single molecules will advance the development of single-molecule electronics and other nanoscale processes.

  5. Novel p-wave superfluids of fermionic polar molecules

    PubMed Central

    Fedorov, A. K.; Matveenko, S. I.; Yudson, V. I.; Shlyapnikov, G. V.

    2016-01-01

    Recently suggested subwavelength lattices offer remarkable prospects for the observation of novel superfluids of fermionic polar molecules. It becomes realistic to obtain a topological p-wave superfluid of microwave-dressed polar molecules in 2D lattices at temperatures of the order of tens of nanokelvins, which is promising for topologically protected quantum information processing. Another foreseen novel phase is an interlayer p-wave superfluid of polar molecules in a bilayer geometry. PMID:27278711

  6. Novel p-wave superfluids of fermionic polar molecules

    NASA Astrophysics Data System (ADS)

    Fedorov, A. K.; Matveenko, S. I.; Yudson, V. I.; Shlyapnikov, G. V.

    2016-06-01

    Recently suggested subwavelength lattices offer remarkable prospects for the observation of novel superfluids of fermionic polar molecules. It becomes realistic to obtain a topological p-wave superfluid of microwave-dressed polar molecules in 2D lattices at temperatures of the order of tens of nanokelvins, which is promising for topologically protected quantum information processing. Another foreseen novel phase is an interlayer p-wave superfluid of polar molecules in a bilayer geometry.

  7. Quantum phase gate and controlled entanglement with polar molecules

    SciTech Connect

    Charron, Eric; Keller, Arne; Atabek, Osman; Milman, Perola

    2007-03-15

    We propose an alternative scenario for the generation of entanglement between rotational quantum states of two polar molecules. This entanglement arises from dipole-dipole interaction, and is controlled by a sequence of laser pulses simultaneously exciting both molecules. We study the efficiency of the process, and discuss possible experimental implementations with cold molecules trapped in optical lattices or in solid matrices. Finally, various entanglement detection procedures are presented, and their suitability for these two physical situations is analyzed.

  8. Simple treatment of ultracold polar molecule collisions

    NASA Astrophysics Data System (ADS)

    Bohn, John; Quèmèner, Goulven; Idziaszek, Zbigniew; Julienne, Paul

    2010-03-01

    Collisions of polar molecules at ultracold (< μK) temperatures open the way for prospects of manipulating collision dynamics, including chemical reactions, by by varying an electric field. To understand such processes, one needs a scattering theory that accounts sufficiently accurately for the long-range van der Waals and dipolar forces acting between the molecules, but that also has a reasonable parametrization of the short-range physics when the molecules actually encounter one another. In this presentation we discuss a theory that marries a quantum-defect-theory parametrization of short-range physics, to a modified Langevin-like model that has successfully estimated the effect of electric fields. We discuss the character of the resulting scattering, including field-dependent chemical reaction rates and resonances.

  9. Electron Transport Through Single Fullerene Molecules (abstract)

    NASA Astrophysics Data System (ADS)

    Stróżecka, Anna; Muthukumar, Kaliappan; Larsson, J. Andreas; Voigtländer, Bert

    2009-04-01

    Fullerenes show potential for applications in nanotechnology due to the possibility of tuning their properties by doping or functionalization. In particular, the endohedral doping of the hollow carbon cage with metal atoms allows changing the electronic and magnetic properties of the molecule without distorting the geometry of the outer shell. Here we present a low temperature scanning tunneling microscopy (STM) and spectroscopy study of the vibrational and transport properties of Ce2atC80 metallofullerenes. We observe that electron transport through the endohedral fullerene is strongly mediated by excitation of molecular vibrations, especially the dynamics of encapsulated atoms. We measure the conductance of the single-molecule junction upon contact between the molecule and the STM tip. To determine the role of doping atoms we compare the results obtained for the endohedrally doped species with those for a hollow fullerene. Analysis shows that localization of electron density on encapsulated atoms hinders the conduction process through the fullerene.

  10. Profiling protein function with small molecule microarrays

    PubMed Central

    Winssinger, Nicolas; Ficarro, Scott; Schultz, Peter G.; Harris, Jennifer L.

    2002-01-01

    The regulation of protein function through posttranslational modification, local environment, and protein–protein interaction is critical to cellular function. The ability to analyze on a genome-wide scale protein functional activity rather than changes in protein abundance or structure would provide important new insights into complex biological processes. Herein, we report the application of a spatially addressable small molecule microarray to an activity-based profile of proteases in crude cell lysates. The potential of this small molecule-based profiling technology is demonstrated by the detection of caspase activation upon induction of apoptosis, characterization of the activated caspase, and inhibition of the caspase-executed apoptotic phenotype using the small molecule inhibitor identified in the microarray-based profile. PMID:12167675

  11. Hydrogen sulfide and polysulfides as signaling molecules

    PubMed Central

    KIMURA, Hideo

    2015-01-01

    Hydrogen sulfide (H2S) is a familiar toxic gas that smells of rotten eggs. After the identification of endogenous H2S in the mammalian brain two decades ago, studies of this molecule uncovered physiological roles in processes such as neuromodulation, vascular tone regulation, cytoprotection against oxidative stress, angiogenesis, anti-inflammation, and oxygen sensing. Enzymes that produce H2S, such as cystathionine β-synthase, cystathionine γ-lyase, and 3-mercaptopyruvate sulfurtransferase have been studied intensively and well characterized. Polysulfides, which have a higher number of inner sulfur atoms than that in H2S, were recently identified as potential signaling molecules that can activate ion channels, transcription factors, and tumor suppressors with greater potency than that of H2S. This article focuses on our contribution to the discovery of these molecules and their metabolic pathways and mechanisms of action. PMID:25864468

  12. Geranyl diphosphate synthase molecules, and nucleic acid molecules encoding same

    DOEpatents

    Croteau, Rodney Bruce; Burke, Charles Cullen

    2008-06-24

    In one aspect, the present invention provides isolated nucleic acid molecules that each encode a geranyl diphosphate synthase protein, wherein each isolated nucleic acid molecule hybridizes to a nucleic acid molecule consisting of the sequence set forth in SEQ ID NO:1 under conditions of 5.times.SSC at 45.degree. C. for one hour. The present invention also provides isolated geranyl diphosphate synthase proteins, and methods for altering the level of expression of geranyl diphosphate synthase protein in a host cell.

  13. Organic Molecules in Meteorites

    NASA Astrophysics Data System (ADS)

    Martins, Zita

    2015-08-01

    Carbonaceous meteorites are primitive samples from the asteroid belt, containing 3-5wt% organic carbon. The exogenous delivery of organic matter by carbonaceous meteorites may have contributed to the organic inventory of the early Earth. The majority (>70%) of the meteoritic organic material consist of insoluble organic matter (IOM) [1]. The remaining meteoritic organic material (<30%) consists of a rich organic inventory of soluble organic compounds, including key compounds important in terrestrial biochemistry [2-4]. Different carbonaceous meteorites contain soluble organic molecules with different abundances and distributions, which may reflect the extension of aqueous alteration or thermal metamorphism on the meteorite parent bodies. Extensive aqueous alteration on the meteorite parent body may result on 1) the decomposition of α-amino acids [5, 6]; 2) synthesis of β- and γ-amino acids [2, 6-9]; 3) higher relative abundances of alkylated polycyclic aromatic hydrocarbons (PAHs) [6, 10]; and 4) higher L-enantiomer excess (Lee) value of isovaline [6, 11, 12].The soluble organic content of carbonaceous meteorites may also have a contribution from Fischer-Tropsch/Haber-Bosch type gas-grain reactions after the meteorite parent body cooled to lower temperatures [13, 14].The analysis of the abundances and distribution of the organic molecules present in meteorites helps to determine the physical and chemical conditions of the early solar system, and the prebiotic organic compounds available on the early Earth.[1] Cody and Alexander (2005) GCA 69, 1085. [2] Cronin and Chang (1993) in: The Chemistry of Life’s Origin. pp. 209-258. [3] Martins and Sephton (2009) in: Amino acids, peptides and proteins in organic chemistry. pp. 1-42. [4] Martins (2011) Elements 7, 35. [5] Botta et al. (2007) MAPS 42, 81. [6] Martins et al. (2015) MAPS, in press. [7] Cooper and Cronin (1995) GCA 59, 1003. [8] Glavin et al. (2006) MAPS. 41, 889. [9] Glavin et al. (2011) MAPS 45, 1948. [10

  14. Feshbach molecule production in fermionic atomic gases

    NASA Astrophysics Data System (ADS)

    Gurarie, V.

    2009-08-01

    This paper examines the problem of molecule production in an atomic fermionic gas close to an s -wave Feshbach resonance by means of a magnetic field sweep through the resonance. In the solvable case of a narrow resonance, the density of molecules at the end of the process is derived for a slow sweep. It is shown that the density of the produced molecules is lower than what an application of a naive Landau-Zener formula for level crossing would imply. However, in the limit of a very slow sweep it is still possible to achieve full conversion of fermions into the molecules. It appears that the origin of the failure of the Landau-Zener picture of the molecule production is due to the fact that the sweep goes through a quantum phase transition in the limit of an infinitely narrow resonance, in agreement with general results recently discussed in the literature. However, the precise connection of this problem to other problems with this feature is not established.

  15. Single molecule tracking

    DOEpatents

    Shera, E.B.

    1987-10-07

    A detection system is provided for identifying individual particles or molecules having characteristic emission in a flow train of the particles in a flow cell. A position sensitive sensor is located adjacent the flow cell in a position effective to detect the emissions from the particles within the flow cell and to assign spatial and temporal coordinates for the detected emissions. A computer is then enabled to predict spatial and temporal coordinates for the particle in the flow train as a function of a first detected emission. Comparison hardware or software then compares subsequent detected spatial and temporal coordinates with the predicted spatial and temporal coordinates to determine whether subsequently detected emissions originate from a particle in the train of particles. In one embodiment, the particles include fluorescent dyes which are excited to fluoresce a spectrum characteristic of the particular particle. Photons are emitted adjacent at least one microchannel plate sensor to enable spatial and temporal coordinates to be assigned. The effect of comparing detected coordinates with predicted coordinates is to define a moving sample volume which effectively precludes the effects of background emissions. 3 figs.

  16. Single molecule tracking

    DOEpatents

    Shera, E. Brooks

    1988-01-01

    A detection system is provided for identifying individual particles or molecules having characteristic emission in a flow train of the particles in a flow cell. A position sensitive sensor is located adjacent the flow cell in a position effective to detect the emissions from the particles within the flow cell and to assign spatial and temporal coordinates for the detected emissions. A computer is then enabled to predict spatial and temporal coordinates for the particle in the flow train as a function of a first detected emission. Comparison hardware or software then compares subsequent detected spatial and temporal coordinates with the predicted spatial and temporal coordinates to determine whether subsequently detected emissions originate from a particle in the train of particles. In one embodiment, the particles include fluorescent dyes which are excited to fluoresce a spectrum characteristic of the particular particle. Photones are emitted adjacent at least one microchannel plate sensor to enable spatial and temporal coordinates to be assigned. The effect of comparing detected coordinates with predicted coordinates is to define a moving sample volume which effectively precludes the effects of background emissions.

  17. Single Molecule Studies of Chromatin

    SciTech Connect

    Jeans, C; Thelen, M P; Noy, A

    2006-02-06

    In eukaryotic cells, DNA is packaged as chromatin, a highly ordered structure formed through the wrapping of the DNA around histone proteins, and further packed through interactions with a number of other proteins. In order for processes such as DNA replication, DNA repair, and transcription to occur, the structure of chromatin must be remodeled such that the necessary enzymes can access the DNA. A number of remodeling enzymes have been described, but our understanding of the remodeling process is hindered by a lack of knowledge of the fine structure of chromatin, and how this structure is modulated in the living cell. We have carried out single molecule experiments using atomic force microscopy (AFM) to study the packaging arrangements in chromatin from a variety of cell types. Comparison of the structures observed reveals differences which can be explained in terms of the cell type and its transcriptional activity. During the course of this project, sample preparation and AFM techniques were developed and optimized. Several opportunities for follow-up work are outlined which could provide further insight into the dynamic structural rearrangements of chromatin.

  18. Strongly interacting ultracold polar molecules

    NASA Astrophysics Data System (ADS)

    Gadway, Bryce; Yan, Bo

    2016-08-01

    This paper reviews recent advances in the study of strongly interacting systems of dipolar molecules. Heteronuclear molecules feature large and tunable electric dipole moments, which give rise to long-range and anisotropic dipole-dipole interactions. Ultracold samples of dipolar molecules with long-range interactions offer a unique platform for quantum simulations and the study of correlated many-body physics. We provide an introduction to the physics of dipolar quantum gases, both electric and magnetic, and summarize the multipronged efforts to bring dipolar molecules into the quantum regime. We discuss in detail the recent experimental progress in realizing and studying strongly interacting systems of polar molecules trapped in optical lattices, with particular emphasis on the study of interacting spin systems and non-equilibrium quantum magnetism. Finally, we conclude with a brief discussion of the future prospects for studies of strongly interacting dipolar molecules.

  19. Strongly interacting ultracold polar molecules

    NASA Astrophysics Data System (ADS)

    Gadway, Bryce; Yan, Bo

    2016-08-01

    This paper reviews recent advances in the study of strongly interacting systems of dipolar molecules. Heteronuclear molecules feature large and tunable electric dipole moments, which give rise to long-range and anisotropic dipole–dipole interactions. Ultracold samples of dipolar molecules with long-range interactions offer a unique platform for quantum simulations and the study of correlated many-body physics. We provide an introduction to the physics of dipolar quantum gases, both electric and magnetic, and summarize the multipronged efforts to bring dipolar molecules into the quantum regime. We discuss in detail the recent experimental progress in realizing and studying strongly interacting systems of polar molecules trapped in optical lattices, with particular emphasis on the study of interacting spin systems and non-equilibrium quantum magnetism. Finally, we conclude with a brief discussion of the future prospects for studies of strongly interacting dipolar molecules.

  20. Mining for Molecules in the Milky Way

    NASA Astrophysics Data System (ADS)

    2008-06-01

    Scientists are using the giant Robert C. Byrd Green Bank Telescope (GBT) to go prospecting in a rich molecular cloud in our Milky Way Galaxy. They seek to discover new, complex molecules in interstellar space that may be precursors to life. The GBT and Molecules The Robert C. Byrd Green Bank Telescope and some molecules it has discovered. CREDIT: Bill Saxton, NRAO/AUI/NSF "Clouds like this one are the raw material for new stars and planets. We know that complex chemistry builds prebiotic molecules in such clouds long before the stars and planets are formed. There is a good chance that some of these interstellar molecules may find their way to the surface of young planets such as the early Earth, and provide a head start for the chemistry of life. For the first time, we now have the capability to make a very thorough and methodical search to find all the chemicals in the clouds," said Anthony Remijan, of the National Radio Astronomy Observatory (NRAO). In the past three years, Remijan and his colleagues have used the GBT to discover ten new interstellar molecules, a feat unequalled in such a short time by any other team or telescope. The scientists discovered those molecules by looking specifically for them. However, they now are changing their strategy and casting a wide net designed to find whatever molecules are present, without knowing in advance what they'll find. In addition, they are making their data available freely to other scientists, in hopes of speeding the discovery process. The research team presented its plan to the American Astronomical Society's meeting in St. Louis, MO. As molecules rotate and vibrate, they emit radio waves at specific frequencies. Each molecule has a unique pattern of such frequencies, called spectral lines, that constitutes a "fingerprint" identifying that molecule. Laboratory tests can determine the pattern of spectral lines that identifies a specific molecule. Most past discoveries came from identifying a molecule's pattern in

  1. A clinical case-based hypothesis: secretory IgA operates as an electronic transistor controlling the selection or rejection of molecules in the absorption process in the lumen of gastrointestinal tract.

    PubMed

    Zamm, Alfred V

    2013-01-01

    There is a clinical correlation between (1) an allergic patient's ability to resist the development of symptoms that would have resulted from an allergenic challenge, (2) the magnitude of geomagnetism at a geographic site, and (3) the amount of solar energy falling on that site. It is suggested that the digestive membrane has an electronic gatekeeper that "decides" electronically which molecules to allow or not allow to pass on to the absorptive surface. The unique bipolar structure of secretory immunoglobulin A (IgA), having a central secretory piece and the resultant unique electronic function of this polarized molecule, allows it to function as an electronic transistor, producing an electronic gatekeeper in the form of an electronic sieve. PMID:24068871

  2. A clinical case-based hypothesis: secretory IgA operates as an electronic transistor controlling the selection or rejection of molecules in the absorption process in the lumen of gastrointestinal tract

    PubMed Central

    Zamm, Alfred V

    2013-01-01

    There is a clinical correlation between (1) an allergic patient’s ability to resist the development of symptoms that would have resulted from an allergenic challenge, (2) the magnitude of geomagnetism at a geographic site, and (3) the amount of solar energy falling on that site. It is suggested that the digestive membrane has an electronic gatekeeper that “decides” electronically which molecules to allow or not allow to pass on to the absorptive surface. The unique bipolar structure of secretory immunoglobulin A (IgA), having a central secretory piece and the resultant unique electronic function of this polarized molecule, allows it to function as an electronic transistor, producing an electronic gatekeeper in the form of an electronic sieve. PMID:24068871

  3. Aromatic molecules as spintronic devices

    SciTech Connect

    Ojeda, J. H.; Orellana, P. A.; Laroze, D.

    2014-03-14

    In this paper, we study the spin-dependent electron transport through aromatic molecular chains attached to two semi-infinite leads. We model this system taking into account different geometrical configurations which are all characterized by a tight binding Hamiltonian. Based on the Green's function approach with a Landauer formalism, we find spin-dependent transport in short aromatic molecules by applying external magnetic fields. Additionally, we find that the magnetoresistance of aromatic molecules can reach different values, which are dependent on the variations in the applied magnetic field, length of the molecules, and the interactions between the contacts and the aromatic molecule.

  4. Electron Attachment to Molecules at Low Electron Energies

    NASA Technical Reports Server (NTRS)

    Chutjian, A.; Garscadden, A.; Wadehra, J. M.

    1994-01-01

    One of the most efficient ways of producing negative ions is by the process of dissociative electron attachment to molecules. Here, a diatomic or polyatomic molecule dissociates, by the impact of a low energy electron, into component atoms (or smaller molecular species) while the incident electron attaches itself to one of the dissociating fragments.

  5. Cermet composite thermal spray coatings for erosion and corrosion protection in combustion environments of advanced coal-fired boilers. Semiannual technical progress report, August 14, 1996--January 14, 1997

    SciTech Connect

    Levin, B.F.; DuPont, J.N.; Marder, A.R.

    1997-02-01

    Research is presently being conducted to determine the optimum ceramic/metal combination in thermally sprayed metal matrix composite coatings for erosion and corrosion resistance in new coal-fired boilers. The research will be accomplished by producing model cermet composites using powder metallurgy and electrodeposition methods in which the effect of ceramic/metal combination for the erosion and corrosion resistance will be determined. These results will provide the basis for determining the optimum hard phase constituent size and volume percent in thermal spray coatings. Thermal spray coatings will be applied by our industrial sponsor and tested in our erosion and corrosion laboratories. In the first six months of this project, bulk powder processed Ni-Al{sub 2}O{sub 3} composites were produced at Idaho National Engineering Laboratory. The results of microstructural characterization of these alloys were presented in the first semiannual report. The composite samples contained 0, 21, 27, 37, and 45 volume percent Al{sub 2}O{sub 3} with an average particle size of 12 um. An increase in the volume fraction of alumina in the nickel matrix from 0 to 45% led to a significant increase in hardness of these composites.

  6. Photoabsorption and photodissociation of molecules important in the interstellar medium

    NASA Technical Reports Server (NTRS)

    Lee, Long C.; Suto, Masako

    1991-01-01

    The photoabsorption, photodissociation, and fluorescence cross sections of interstellar molecules are measured at 90 to 250 nm. These quantitative optical data are needed for the understanding of the formation and destruction processes of molecules under the intense interstellar UV radiation field. Research covering the following topics is presented: (1) fluorescences from photoexcitation of CH4, CH3OH, and CH3SH; (2) NO gamma emission from photoexcitation of NO; (3) photoexcitation cross sections of aromatic molecules; (4) IR emission from UV excitation of HONO2; (5) IR emission from UV excitation of benzene and methyl-derivitives; and (6) IR emission from UV excitation of polycyclic aromatic hydrocarbon molecules.

  7. Radiation-induced collisional pumping of molecules containing few atoms

    SciTech Connect

    Vasil'ev, G.K.; Chernyshev, Y.A.; Makarov, E.F.; Yakushev, V.G.

    1986-01-01

    The authors analyze the radiation-induced collisional pumping of few-atom molecules by laser emission taking into account both collisional and noncollisional processes of vibrational energy transfer in a molecule. For typical values of the parameters the vibrational energy of the molecules was found to depend on the laser emission intensity; regions of weak absorption, optimum absorption, and saturation appear as the pumping rate rises. Qualitative general conclusions are reached concerning the optimum conditions for the realization, in a medium absorbing laser emission, of either nonequilibrium dissociation or a chemical reaction involving vibrationally excited molecules.

  8. Mining for Molecules in the Milky Way

    NASA Astrophysics Data System (ADS)

    2008-06-01

    Scientists are using the giant Robert C. Byrd Green Bank Telescope (GBT) to go prospecting in a rich molecular cloud in our Milky Way Galaxy. They seek to discover new, complex molecules in interstellar space that may be precursors to life. The GBT and Molecules The Robert C. Byrd Green Bank Telescope and some molecules it has discovered. CREDIT: Bill Saxton, NRAO/AUI/NSF "Clouds like this one are the raw material for new stars and planets. We know that complex chemistry builds prebiotic molecules in such clouds long before the stars and planets are formed. There is a good chance that some of these interstellar molecules may find their way to the surface of young planets such as the early Earth, and provide a head start for the chemistry of life. For the first time, we now have the capability to make a very thorough and methodical search to find all the chemicals in the clouds," said Anthony Remijan, of the National Radio Astronomy Observatory (NRAO). In the past three years, Remijan and his colleagues have used the GBT to discover ten new interstellar molecules, a feat unequalled in such a short time by any other team or telescope. The scientists discovered those molecules by looking specifically for them. However, they now are changing their strategy and casting a wide net designed to find whatever molecules are present, without knowing in advance what they'll find. In addition, they are making their data available freely to other scientists, in hopes of speeding the discovery process. The research team presented its plan to the American Astronomical Society's meeting in St. Louis, MO. As molecules rotate and vibrate, they emit radio waves at specific frequencies. Each molecule has a unique pattern of such frequencies, called spectral lines, that constitutes a "fingerprint" identifying that molecule. Laboratory tests can determine the pattern of spectral lines that identifies a specific molecule. Most past discoveries came from identifying a molecule's pattern in

  9. Scattering of NO molecules from a diamond (110) surface

    NASA Astrophysics Data System (ADS)

    Roth, C.; Häger, J.; Walther, H.

    1992-11-01

    The translational, rotational, and vibrational dependencies of NO molecules scattered from a diamond (110) surface have been investigated for a series of scattering geometries. The integral and state selected angular distributions of the scattered molecules have been measured. In the exit channel the velocities of molecules in selected states as well as the rotational population distributions in the two lowest vibrational states (ν=0,1) were analyzed for a variety of incoming energies (200 cm-1≤Ekin≤2600 cm-1), scattering angles, and surface temperatures. Molecules with a fast incoming velocity and a rotational energy of Erot≤1000 cm-1 after scattering (about 75% of all molecules) exhibit an elastic interaction with the surface (no energy exchange with the surface, Ekin+Erot=const). For molecules receiving higher rotational energy during the scattering process (Erot≥1000 cm-1) an increasing influence of the surface temperature on their final rotational and translational motion was found. For slow incoming molecules such a dependence is also observed but less pronounced. About 5×10-3 of the incoming molecules are vibrationally excited during their encounter with the surface, and exhibit, after the scattering, angular, and rotational population distributions which are similar to those of the molecules which remain in the vibrational ground state during the scattering process. Rotation of the (110) surface around its normal by 90° leads to identical scattering results: there is no detectable influence of the various surface topographies on the molecular scattering behavior within our present experimental accuracy.

  10. Single-Molecule Sensors: Challenges and Opportunities for Quantitative Analysis.

    PubMed

    Gooding, J Justin; Gaus, Katharina

    2016-09-12

    Measurement science has been converging to smaller and smaller samples, such that it is now possible to detect single molecules. This Review focuses on the next generation of analytical tools that combine single-molecule detection with the ability to measure many single molecules simultaneously and/or process larger and more complex samples. Such single-molecule sensors constitute a new type of quantitative analytical tool, as they perform analysis by molecular counting and thus potentially capture the heterogeneity of the sample. This Review outlines the advantages and potential of these new, quantitative single-molecule sensors, the measurement challenges in making single-molecule devices suitable for analysis, the inspiration biology provides for overcoming these challenges, and some of the solutions currently being explored.

  11. Single-Molecule Sensors: Challenges and Opportunities for Quantitative Analysis.

    PubMed

    Gooding, J Justin; Gaus, Katharina

    2016-09-12

    Measurement science has been converging to smaller and smaller samples, such that it is now possible to detect single molecules. This Review focuses on the next generation of analytical tools that combine single-molecule detection with the ability to measure many single molecules simultaneously and/or process larger and more complex samples. Such single-molecule sensors constitute a new type of quantitative analytical tool, as they perform analysis by molecular counting and thus potentially capture the heterogeneity of the sample. This Review outlines the advantages and potential of these new, quantitative single-molecule sensors, the measurement challenges in making single-molecule devices suitable for analysis, the inspiration biology provides for overcoming these challenges, and some of the solutions currently being explored. PMID:27444661

  12. Dual cure low-VOC coating process. Phase 3, Semi-annual report, April 1, 1992--September 30, 1992

    SciTech Connect

    Kinzer, K.E.

    1993-10-01

    The objective of Phase 3 of 3M`s contract with the US Department of Energy is to complete proof-of-principle testing in full-scale systems of the dual cure photocatalyst technology developed in earlier Phases of the program. The Phase 3 commercial applications to be demonstrated are aerospace topcoats, aerospace primers, and solventless manufacture of tape backings. This report details activities of Phase 3 during this reporting period. In the second six months of Phase 3, work has continued in all three applications. Significant progress has been made in improving the performance of the urethane/acrylate formulation being used for the aerospace topcoat application. Key improvements have been made in obtaining increased reverse impact, initial gloss and gloss retention during accelerated weathering. Technical challenges have continued with the aerospace primer formulation. Efforts in this six months have continued to focus on establishing a good baseline epoxy/acrylate formulation with reliable cure conditions. Work on the third demonstration application, development of solventless backing saturants for electrical tape backings, has essentially been completed. Optimal dual cure resin formulations have been identified and utilized in preparing complete tape constructions. These tapes have been evaluated and characterized in terms of benchmark UL and internal 3M specifications for electrical tape performance.

  13. New catalysts for coal processing: metal carbides and nitrides. Semiannual report, November 1, 1995 - July 17, 1996

    SciTech Connect

    Oyama, S. T.; Cox, D. F.

    1996-04-01

    Work involving the synthesis of monometallic transition metal carbides supported on alumina is described. The catalysts have excellent initial activity in the hydrodechlorination of CCl{sub 2}F{sub 2} (CFC 12), but deactivate with time by the deposition of carbon. Initial work on the preparation of unsupported bimetallic oxynitrides is also described.

  14. Dual cure low-VOC coating process: Phase 3. Semi-annual technical progress report, October 1992--March 31, 1993

    SciTech Connect

    Kinzer, K.E.

    1993-11-01

    Objective of Phase 3 is to complete proof-of-principle testing in full-scale systems of the dual cure photocatalyst technology developed in earlier phases. Phase 3 commercial applications are aerospace topcoats, aerospace primers, and solventless manufacture of tape backings. Progress was made in improving urethane/acrylate formulation for aerospace topcoats, particularly in reverse impact, initial gloss, and loss retention during accelerated weathering. Formulations have now been developed which meet all initial criteria; the formulation was optimized. Aerospace primer formulations based on epoxy/flexibilizer systems were evaluated. Because of cure consistency problems and the increased need for non-chromated primers, work on aerospace primer system was de-emphasized to allow greater effort on development and commercialization of aerospace topcoat. Work on solventless backing saturants for electrical tape backings has been completed; optimal dual cure resin formulations have been used in preparing complete tape constructions.

  15. Molecule capture by olfactory antennules: mantis shrimp.

    PubMed

    Stacey, Mark T; Mead, Kristina S; Koehl, Mimi A R

    2002-01-01

    A critical step in the process of olfaction is the movement of odorant molecules from the environment to the surface of a chemosensory structure. Many marine crustaceans capture odorant molecules with arrays of chemosensory sensilla (aesthetascs) on antennules that they flick through the water. We developed a model to calculate molecule flux to the surfaces of aesthetascs in order to study how the size, aesthetasc spacing, and flick kinematics of olfactory antennules affect their performance in capturing molecules from the surrounding water. Since the three-dimensional geometry of an aesthetasc-bearing antennule is complex, dynamically-scaled physical models can often provide an efficient method of determining the fluid velocity field through the array. Here we present a method to optimize the incorporation of such measured velocity vector fields into a numerical simulation of the advection and diffusion of odorants to aesthetasc surfaces. Furthermore, unlike earlier models of odorant interception by antennae, our model incorporates odorant concentration distributions that have been measured in turbulent ambient flows. By applying our model to the example of the olfactory antennules of mantis shrimp, we learned that flicking velocity can have profound effects on odorant flux to the aesthetascs if they operate in the speed range in which the leakiness of the gaps between the aesthetascs to fluid movement is sensitive to velocity. This sensitivity creates an asymmetry in molecule fluxes between outstroke and return stroke, which results in an antennule taking discrete samples in space and time, i.e. "sniffing". As stomatopods grow and their aesthetasc Reynolds number increases, the aesthetasc arrangement on the antennule changes in a way that maintains these asymmetries in leakiness and molecule flux between the outstroke and return stroke, allowing the individual to continue to take discrete samples as it develops. PMID:11942523

  16. Featured Molecules: Sucrose and Vanillin

    NASA Astrophysics Data System (ADS)

    Coleman, William F.; Wildman, Randall J.

    2003-04-01

    The WebWare molecules of the month for April relate to the sense of taste. Apple Fool, the JCE Classroom Activity, mentions sucrose and vanillin and their use as flavorings. Fully manipulable (Chime) versions of these and other molecules are available at Only@JCE Online.

  17. Micro-Kelvin cold molecules.

    SciTech Connect

    Strecker, Kevin E.; Chandler, David W.

    2009-10-01

    We have developed a novel experimental technique for direct production of cold molecules using a combination of techniques from atomic optical and molecular physics and physical chemistry. The ability to produce samples of cold molecules has application in a broad spectrum of technical fields high-resolution spectroscopy, remote sensing, quantum computing, materials simulation, and understanding fundamental chemical dynamics. Researchers around the world are currently exploring many techniques for producing samples of cold molecules, but to-date these attempts have offered only limited success achieving milli-Kelvin temperatures with low densities. This Laboratory Directed Research and Development project is to develops a new experimental technique for producing micro-Kelvin temperature molecules via collisions with laser cooled samples of trapped atoms. The technique relies on near mass degenerate collisions between the molecule of interest and a laser cooled (micro-Kelvin) atom. A subset of collisions will transfer all (nearly all) of the kinetic energy from the 'hot' molecule, cooling the molecule at the expense of heating the atom. Further collisions with the remaining laser cooled atoms will thermally equilibrate the molecules to the micro-Kelvin temperature of the laser-cooled atoms.

  18. Loosely-Bound Diatomic Molecules.

    ERIC Educational Resources Information Center

    Balfour, W. J.

    1979-01-01

    Discusses concept of covalent bonding as related to homonuclear diatomic molecules. Article draws attention to the existence of bound rare gas and alkaline earth diatomic molecules. Summarizes their molecular parameters and offers spectroscopic data. Strength and variation with distance of interatomic attractive forces is given. (Author/SA)

  19. Semiannual and solar activity variations of daytime plasma observed by DEMETER in the ionosphere-plasmasphere transition region

    NASA Astrophysics Data System (ADS)

    Li, L. Y.; Cao, J. B.; Yang, J. Y.; Berthelier, J. J.; Lebreton, J.-P.

    2015-12-01

    Using the plasma data of Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions (DEMETER) satellite and the NRLMSISE-00 atmospheric model, we examined the semiannual and solar activity variations of the daytime plasma and neutral composition densities in the ionosphere-plasmasphere transition region (~670-710 km). The results demonstrate that the semiannually latitudinal variation of the daytime oxygen ions (O+) is basically controlled by that of neutral atomic oxygen (O), whereas the latitude distributions of the helium and hydrogen ions (He+ and H+) do not fully depend on the neutral atomic helium (He) and hydrogen (H). The summer enhancement of the heavy oxygen ions is consistent with the neutral O enhancement in the summer hemisphere, and the oxygen ion density has significantly the summer-dense and winter-tenuous hemispheric asymmetry with respect to the dip equator. Although the winter enhancements of the lighter He+ and H+ ions are also associated with the neutral He and H enhancements in the winter hemisphere, the high-density light ions (He+ and H+) and electrons (e-) mainly appear at the low and middle magnetic latitudes (|λ| < 50°). The equatorial accumulations of the light plasma species indicate that the light charged particles (He+, H+, and e-) are easily transported by some equatorward forces (e.g., the magnetic mirror force and centrifugal force). The frequent Coulomb collisions between the charged particles probably lead to the particle trappings at different latitudes. Moreover, the neutral composition densities also influence their ion concentrations during different solar activities. From the low-F10.7 year (2007-2008) to the high-F10.7 year (2004-2005), the daytime oxygen ions and electrons increase with the increasing neutral atomic oxygen, whereas the daytime hydrogen ions tend to decrease with the decreasing neutral atomic hydrogen. The helium ion density has no obvious solar activity variation, suggesting that the

  20. Enzyme molecules in solitary confinement.

    PubMed

    Liebherr, Raphaela B; Gorris, Hans H

    2014-09-12

    Large arrays of homogeneous microwells each defining a femtoliter volume are a versatile platform for monitoring the substrate turnover of many individual enzyme molecules in parallel. The high degree of parallelization enables the analysis of a statistically representative enzyme population. Enclosing individual enzyme molecules in microwells does not require any surface immobilization step and enables the kinetic investigation of enzymes free in solution. This review describes various microwell array formats and explores their applications for the detection and investigation of single enzyme molecules. The development of new fabrication techniques and sensitive detection methods drives the field of single molecule enzymology. Here, we introduce recent progress in single enzyme molecule analysis in microwell arrays and discuss the challenges and opportunities.

  1. Molecule-hugging graphene nanopores.

    PubMed

    Garaj, Slaven; Liu, Song; Golovchenko, Jene A; Branton, Daniel

    2013-07-23

    It has recently been recognized that solid-state nanopores in single-atomic-layer graphene membranes can be used to electronically detect and characterize single long charged polymer molecules. We have now fabricated nanopores in single-layer graphene that are closely matched to the diameter of a double-stranded DNA molecule. Ionic current signals during electrophoretically driven translocation of DNA through these nanopores were experimentally explored and theoretically modeled. Our experiments show that these nanopores have unusually high sensitivity (0.65 nA/Å) to extremely small changes in the translocating molecule's outer diameter. Such atomically short graphene nanopores can also resolve nanoscale-spaced molecular structures along the length of a polymer, but do so with greatest sensitivity only when the pore and molecule diameters are closely matched. Modeling confirms that our most closely matched pores have an inherent resolution of ≤ 0.6 nm along the length of the molecule. PMID:23836648

  2. A Thermodynamic Model for Predicting Phosphorus Partition between CaO-based Slags and Hot Metal during Hot Metal Dephosphorization Pretreatment Process Based on the Ion and Molecule Coexistence Theory

    NASA Astrophysics Data System (ADS)

    Yang, Xue-min; Li, Jin-yan; Chai, Guo-ming; Duan, Dong-ping; Zhang, Jian

    2016-08-01

    A thermodynamic model for predicting phosphorus partition L P between a CaO-based slags and hot metal during hot metal dephosphorization pretreatment process has been developed based on the ion and molecule coexistence theory (IMCT), i.e., the IMCT- L P model. The reaction abilities of structural units or ion couples in the CaO-based slags have been represented by the calculated mass action concentrations N i through the developed IMCT- N i model based on the IMCT. The developed IMCT- L P model has been verified to be valid through comparing with the measured L P as well as the predicted L P by two reported L P models from the literature. Besides the total phosphorus partition L P between the CaO-based slag and hot metal, the respective phosphorus partitions L P, i of nine dephosphorization products as P2O5, 3FeO·P2O5, 4FeO·P2O5, 2CaO·P2O5, 3CaO·P2O5, 4CaO·P2O5, 2MgO·P2O5, 3MgO·P2O5, and 3MnO·P2O5 can also be accurately predicted by the developed IMCT- L P model. The formed 3CaO·P2O5 accounts for 99.20 pct of dephosphorization products comparing with the generated 4CaO·P2O5 for 0.08 pct. The comprehensive effect of CaO+Fe t O, which can be described by the mass percentage ratio (pct Fe t O)/(pct CaO) or the mass action concentration ratio N_{Fe}t O/N_{Fe}t O N_{CaO}. N_{CaO}} as well as the mass percentage product (pct Fe t O) × (pct CaO) or the mass action concentration product N_{{{{Fe}}t {{O}}}}5 × N_{{CaO}}3 , controls dephosphorization ability of the CaO-based slags. A linear relationship of L P against (pct Fe t O)/(pct CaO) can be correlated compared with a parabolic relationship of L P against N_{Fe}t O/N_{Fe}t O N_{CaO}. N_{CaO}, while the linear relationship of L P against (pct Fe t O) × (pct CaO) or N_{Fe}t O5 × N_{CaO}3 can be established. Thus, the mass percentage product (pct Fe t O) × (pct CaO) and the mass action concentration product N_{Fe}t O5 × N_{CaO}3 are recommended to represent the comprehensive effect of CaO+Fe t O on

  3. STM CONTROL OF CHEMICAL REACTIONS: Single-Molecule Synthesis

    NASA Astrophysics Data System (ADS)

    Hla, Saw-Wai; Rieder, Karl-Heinz

    2003-10-01

    The fascinating advances in single atom/molecule manipulation with a scanning tunneling microscope (STM) tip allow scientists to fabricate atomic-scale structures or to probe chemical and physical properties of matters at an atomic level. Owing to these advances, it has become possible for the basic chemical reaction steps, such as dissociation, diffusion, adsorption, readsorption, and bond-formation processes, to be performed by using the STM tip. Complete sequences of chemical reactions are able to induce at a single-molecule level. New molecules can be constructed from the basic molecular building blocks on a one-molecule-at-a-time basis by using a variety of STM manipulation schemes in a systematic step-by-step manner. These achievements open up entirely new opportunities in nanochemistry and nanochemical technology. In this review, various STM manipulation techniques useful in the single-molecule reaction process are reviewed, and their impact on the future of nanoscience and technology are discussed.

  4. Molecules within molecules: Recognition through self-assembly

    PubMed Central

    Hof, Fraser; Rebek, Julius

    2002-01-01

    Synthetic molecular receptors that completely surround their target molecules can be created through the use of noncovalent interactions. These molecular capsules selectively sequester guest molecules from the influence of bulk solvent and other molecules on the basis of size, shape, and chemical complementarity. This reversible isolation spawns unique behavior within the confines of the host; the catalysis of chemical reactions and the stabilization of reactive species are possible outcomes that have been recently demonstrated. Compartmentalization of reagents can also have a dramatic effect on reactions that take place outside of the capsule, producing nonlinear kinetics in relatively simple reaction systems. PMID:11880604

  5. DNA, the central molecule of aging.

    PubMed

    Lenart, Peter; Krejci, Lumir

    2016-04-01

    Understanding the molecular mechanism of aging could have enormous medical implications. Despite a century of research, however, there is no universally accepted theory regarding the molecular basis of aging. On the other hand, there is plentiful evidence suggesting that DNA constitutes the central molecule in this process. Here, we review the roles of chromatin structure, DNA damage, and shortening of telomeres in aging and propose a hypothesis for how their interplay leads to aging phenotypes.

  6. Dissociative excitation study of iron pentacarbonyl molecule

    NASA Astrophysics Data System (ADS)

    Ribar, Anita; Danko, Marián; Országh, Juraj; Ferreira da Silva, Filipe; Utke, Ivo; Matejčík, Štefan

    2015-04-01

    The processes of dissociative excitation (DE) and dissociative ionisation with excitation (DIE) of iron pentacarbonyl, Fe(CO)5, have been studied using a crossed electron-molecule beam experimental apparatus (Electron Induced Fluorescence Apparatus, EIFA). Using EIFA we were able to record the emission spectrum of the molecule in the UV-VIS range, as well as the photon efficiency curves initiated by electron impact. The emission spectrum of Fe(CO)5 initiated by impact of 50 eV electrons was recorded in the spectral range between 200 nm and 470 nm. It shows a high density of emission lines and bands (mainly iron lines and carbonyl bands). Additionally, we have measured photon efficiency curves (PECs) as a function of the electron impact energy for several lines and bands. On the basis of the PECs we have discussed the reaction mechanism and the energetics of the reactions associated with the DE and DIE processes. Contribution to the Topical Issue "Elementary Processes with Atoms and Molecules in Isolated and Aggregated States", edited by Friedrich Aumayr, Bratislav Marinkovic, Štefan Matejčík, John Tanis and Kurt H. Becker.

  7. Complex organic molecules and star formation

    NASA Astrophysics Data System (ADS)

    Bacmann, A.; Faure, A.

    2014-12-01

    Star forming regions are characterised by the presence of a wealth of chemical species. For the past two to three decades, ever more complex organic species have been detected in the hot cores of protostars. The evolution of these molecules in the course of the star forming process is still uncertain, but it is likely that they are partially incorporated into protoplanetary disks and then into planetesimals and the small bodies of planetary systems. The complex organic molecules seen in star forming regions are particularly interesting since they probably make up building blocks for prebiotic chemistry. Recently we showed that these species were also present in the cold gas in prestellar cores, which represent the very first stages of star formation. These detections question the models which were until now accepted to account for the presence of complex organic molecules in star forming regions. In this article, we shortly review our current understanding of complex organic molecule formation in the early stages of star formation, in hot and cold cores alike and present new results on the formation of their likely precursor radicals.

  8. Molecules into Cells: Specifying Spatial Architecture

    PubMed Central

    Harold, Franklin M.

    2005-01-01

    A living cell is not an aggregate of molecules but an organized pattern, structured in space and in time. This article addresses some conceptual issues in the genesis of spatial architecture, including how molecules find their proper location in cell space, the origins of supramolecular order, the role of the genes, cell morphology, the continuity of cells, and the inheritance of order. The discussion is framed around a hierarchy of physiological processes that bridge the gap between nanometer-sized molecules and cells three to six orders of magnitude larger. Stepping stones include molecular self-organization, directional physiology, spatial markers, gradients, fields, and physical forces. The knowledge at hand leads to an unconventional interpretation of biological order. I have come to think of cells as self-organized systems composed of genetically specified elements plus heritable structures. The smallest self that can be fairly said to organize itself is the whole cell. If structure, form, and function are ever to be computed from data at a lower level, the starting point will be not the genome, but a spatially organized system of molecules. This conclusion invites us to reconsider our understanding of what genes do, what organisms are, and how living systems could have arisen on the early Earth. PMID:16339735

  9. SMPDB: The Small Molecule Pathway Database.

    PubMed

    Frolkis, Alex; Knox, Craig; Lim, Emilia; Jewison, Timothy; Law, Vivian; Hau, David D; Liu, Phillip; Gautam, Bijaya; Ly, Son; Guo, An Chi; Xia, Jianguo; Liang, Yongjie; Shrivastava, Savita; Wishart, David S

    2010-01-01

    The Small Molecule Pathway Database (SMPDB) is an interactive, visual database containing more than 350 small-molecule pathways found in humans. More than 2/3 of these pathways (>280) are not found in any other pathway database. SMPDB is designed specifically to support pathway elucidation and pathway discovery in clinical metabolomics, transcriptomics, proteomics and systems biology. SMPDB provides exquisitely detailed, hyperlinked diagrams of human metabolic pathways, metabolic disease pathways, metabolite signaling pathways and drug-action pathways. All SMPDB pathways include information on the relevant organs, organelles, subcellular compartments, protein cofactors, protein locations, metabolite locations, chemical structures and protein quaternary structures. Each small molecule is hyperlinked to detailed descriptions contained in the Human Metabolome Database (HMDB) or DrugBank and each protein or enzyme complex is hyperlinked to UniProt. All SMPDB pathways are accompanied with detailed descriptions, providing an overview of the pathway, condition or processes depicted in each diagram. The database is easily browsed and supports full text searching. Users may query SMPDB with lists of metabolite names, drug names, genes/protein names, SwissProt IDs, GenBank IDs, Affymetrix IDs or Agilent microarray IDs. These queries will produce lists of matching pathways and highlight the matching molecules on each of the pathway diagrams. Gene, metabolite and protein concentration data can also be visualized through SMPDB's mapping interface. All of SMPDB's images, image maps, descriptions and tables are downloadable. SMPDB is available at: http://www.smpdb.ca. PMID:19948758

  10. Organic molecules in translucent interstellar clouds.

    PubMed

    Krełowski, Jacek

    2014-09-01

    Absorption spectra of translucent interstellar clouds contain many known molecular bands of CN, CH+, CH, OH, OH(+), NH, C2 and C3. Moreover, one can observe more than 400 unidentified absorption features, known as diffuse interstellar bands (DIBs), commonly believed to be carried by complex, carbon-bearing molecules. DIBs have been observed in extragalactic sources as well. High S/N spectra allow to determine precisely the corresponding column densities of the identified molecules, rotational temperatures which differ significantly from object to object in cases of centrosymmetric molecular species, and even the (12)C/(13)C abundance ratio. Despite many laboratory based studies of possible DIB carriers, it has not been possible to unambiguously link these bands to specific species. An identification of DIBs would substantially contribute to our understanding of chemical processes in the diffuse interstellar medium. The presence of substructures inside DIB profiles supports the idea that DIBs are very likely features of gas phase molecules. So far only three out of more than 400 DIBs have been linked to specific molecules but none of these links was confirmed beyond doubt. A DIB identification clearly requires a close cooperation between observers and experimentalists. The review presents the state-of-the-art of the investigations of the chemistry of interstellar translucent clouds i.e. how far our observations are sufficient to allow some hints concerning the chemistry of, the most common in the Galaxy, translucent interstellar clouds, likely situated quite far from the sources of radiation (stars). PMID:25467771

  11. Organic molecules in translucent interstellar clouds.

    PubMed

    Krełowski, Jacek

    2014-09-01

    Absorption spectra of translucent interstellar clouds contain many known molecular bands of CN, CH+, CH, OH, OH(+), NH, C2 and C3. Moreover, one can observe more than 400 unidentified absorption features, known as diffuse interstellar bands (DIBs), commonly believed to be carried by complex, carbon-bearing molecules. DIBs have been observed in extragalactic sources as well. High S/N spectra allow to determine precisely the corresponding column densities of the identified molecules, rotational temperatures which differ significantly from object to object in cases of centrosymmetric molecular species, and even the (12)C/(13)C abundance ratio. Despite many laboratory based studies of possible DIB carriers, it has not been possible to unambiguously link these bands to specific species. An identification of DIBs would substantially contribute to our understanding of chemical processes in the diffuse interstellar medium. The presence of substructures inside DIB profiles supports the idea that DIBs are very likely features of gas phase molecules. So far only three out of more than 400 DIBs have been linked to specific molecules but none of these links was confirmed beyond doubt. A DIB identification clearly requires a close cooperation between observers and experimentalists. The review presents the state-of-the-art of the investigations of the chemistry of interstellar translucent clouds i.e. how far our observations are sufficient to allow some hints concerning the chemistry of, the most common in the Galaxy, translucent interstellar clouds, likely situated quite far from the sources of radiation (stars).

  12. Desolvation-Driven 100-Fold Slow-down of Tunneling Relaxation Rate in Co(II)-Dy(III) Single-Molecule Magnets through a Single-Crystal-to-Single-Crystal Process

    PubMed Central

    Liu, Jun-Liang; Wu, Jie-Yi; Huang, Guo-Zhang; Chen, Yan-Cong; Jia, Jian-Hua; Ungur, Liviu; Chibotaru, Liviu F.; Chen, Xiao-Ming; Tong, Ming-Liang

    2015-01-01

    Single-molecule magnets (SMMs) are regarded as a class of promising materials for spintronic and ultrahigh-density storage devices. Tuning the magnetic dynamics of single-molecule magnets is a crucial challenge for chemists. Lanthanide ions are not only highly magnetically anisotropic but also highly sensitive to the changes in the coordination environments. We developed a feasible approach to understand parts of the magneto-structure correlations and propose to regulate the relaxation behaviors via rational design. A series of Co(II)-Dy(III)-Co(II) complexes were obtained using in situ synthesis; in this system of complexes, the relaxation dynamics can be greatly improved, accompanied with desolvation, via single-crystal to single-crystal transformation. The effective energy barrier can be increased from 293 cm−1 (422 K) to 416 cm−1 (600 K), and the tunneling relaxation time can be grown from 8.5 × 10−4 s to 7.4 × 10−2 s. These remarkable improvements are due to the change in the coordination environments of Dy(III) and Co(II). Ab initio calculations were performed to better understand the magnetic dynamics. PMID:26573326

  13. Desolvation-Driven 100-Fold Slow-down of Tunneling Relaxation Rate in Co(II)-Dy(III) Single-Molecule Magnets through a Single-Crystal-to-Single-Crystal Process.

    PubMed

    Liu, Jun-Liang; Wu, Jie-Yi; Huang, Guo-Zhang; Chen, Yan-Cong; Jia, Jian-Hua; Ungur, Liviu; Chibotaru, Liviu F; Chen, Xiao-Ming; Tong, Ming-Liang

    2015-11-17

    Single-molecule magnets (SMMs) are regarded as a class of promising materials for spintronic and ultrahigh-density storage devices. Tuning the magnetic dynamics of single-molecule magnets is a crucial challenge for chemists. Lanthanide ions are not only highly magnetically anisotropic but also highly sensitive to the changes in the coordination environments. We developed a feasible approach to understand parts of the magneto-structure correlations and propose to regulate the relaxation behaviors via rational design. A series of Co(II)-Dy(III)-Co(II) complexes were obtained using in situ synthesis; in this system of complexes, the relaxation dynamics can be greatly improved, accompanied with desolvation, via single-crystal to single-crystal transformation. The effective energy barrier can be increased from 293 cm(-1) (422 K) to 416 cm(-1) (600 K), and the tunneling relaxation time can be grown from 8.5 × 10(-4) s to 7.4 × 10(-2) s. These remarkable improvements are due to the change in the coordination environments of Dy(III) and Co(II). Ab initio calculations were performed to better understand the magnetic dynamics.

  14. Single Molecule Electronics and Devices

    PubMed Central

    Tsutsui, Makusu; Taniguchi, Masateru

    2012-01-01

    The manufacture of integrated circuits with single-molecule building blocks is a goal of molecular electronics. While research in the past has been limited to bulk experiments on self-assembled monolayers, advances in technology have now enabled us to fabricate single-molecule junctions. This has led to significant progress in understanding electron transport in molecular systems at the single-molecule level and the concomitant emergence of new device concepts. Here, we review recent developments in this field. We summarize the methods currently used to form metal-molecule-metal structures and some single-molecule techniques essential for characterizing molecular junctions such as inelastic electron tunnelling spectroscopy. We then highlight several important achievements, including demonstration of single-molecule diodes, transistors, and switches that make use of electrical, photo, and mechanical stimulation to control the electron transport. We also discuss intriguing issues to be addressed further in the future such as heat and thermoelectric transport in an individual molecule. PMID:22969345

  15. Energy Transfer Involving Diatomic Molecules.

    NASA Astrophysics Data System (ADS)

    Gibbons, John Paul

    A three-dimensional, Monte Carlo model for the calculation of vibrational energy relaxation and transfer rates for both diatomic-monatomic and diatomic-diatomic systems was developed, analyzed and implemented. Mediation by internal angular momentum was demonstrated to be important in these energy transfer processes. This was named the TLV mechanism for translation to vibration flow through changes in angular momentum. The equations for the component of vibrational energy change due to the TLV mechanism for the two extreme cases of very hard or very soft collisions were derived. Results of using these equations were compared with those obtained by direct integration of the differential equations of motion and in many cases were found to agree. This mechanism was incorporated into the model in order to achieve statistically significant results within reasonable computer running times. When this was done the variance of a result was frequently reduced by a factor of thirty to fifty or more with little or no increase in the computer times required. This made possible a meaningful study of the full three-dimensional diatomic-diatomic collisional processes and also permitted extension of the mono-diatomic model calculations to much lower temperatures than had been previously investigated. After this calculational procedure was developed for Ar - O(,2) collisions, it was also applied to He - O(,2) and to the near resonant vibration energy exchange process:. CO ((nu)=0)+N(,2)((nu)=1)(--->)CO((nu)=1)+N(,2)((nu)=0). These three processes were investigated at several temperatures between room temperature and 4000K. Exponential repulsive intermolecular potentials were used. The values for the coefficients and characteristic lengths for these potentials were obtained from independent sources both experimental and theoretical. In general, the results, when compared to experiment, are very consistent relative to their dependence on the potential parameters. In every case for all

  16. Statistics and Related Topics in Single-Molecule Biophysics

    PubMed Central

    Qian, Hong; Kou, S. C.

    2014-01-01

    Since the universal acceptance of atoms and molecules as the fundamental constituents of matter in the early twentieth century, molecular physics, chemistry and molecular biology have all experienced major theoretical breakthroughs. To be able to actually “see” biological macromolecules, one at a time in action, one has to wait until the 1970s. Since then the field of single-molecule biophysics has witnessed extensive growth both in experiments and theory. A distinct feature of single-molecule biophysics is that the motions and interactions of molecules and the transformation of molecular species are necessarily described in the language of stochastic processes, whether one investigates equilibrium or nonequilibrium living behavior. For laboratory measurements following a biological process, if it is sampled over time on individual participating molecules, then the analysis of experimental data naturally calls for the inference of stochastic processes. The theoretical and experimental developments of single-molecule biophysics thus present interesting questions and unique opportunity for applied statisticians and probabilists. In this article, we review some important statistical developments in connection to single-molecule biophysics, emphasizing the application of stochastic-process theory and the statistical questions arising from modeling and analyzing experimental data. PMID:25009825

  17. Positron-molecule bound states and positive ion production

    NASA Technical Reports Server (NTRS)

    Leventhal, M.; Passner, A.; Surko, C. M.

    1990-01-01

    The interaction was studied of low energy positrons with large molecules such as alkanes. These data provide evidencce for the existence of long lived resonances and bound states of positrons with neutral molecules. The formation process and the nature of these resonances are discussed. The positive ions produced when a positron annihilates with an electron in one of these resonances were observed and this positive ion formation process is discussed. A review is presented of the current state of the understanding of these positron-molecule resonances and the resulting positive ion formation. A number of outstanding issues in this area is also discussed.

  18. Resolving metal-molecule interfaces at single-molecule junctions

    PubMed Central

    Komoto, Yuki; Fujii, Shintaro; Nakamura, Hisao; Tada, Tomofumi; Nishino, Tomoaki; Kiguchi, Manabu

    2016-01-01

    Electronic and structural detail at the electrode-molecule interface have a significant influence on charge transport across molecular junctions. Despite the decisive role of the metal-molecule interface, a complete electronic and structural characterization of the interface remains a challenge. This is in no small part due to current experimental limitations. Here, we present a comprehensive approach to obtain a detailed description of the metal-molecule interface in single-molecule junctions, based on current-voltage (I-V) measurements. Contrary to conventional conductance studies, this I-V approach provides a correlated statistical description of both, the degree of electronic coupling across the metal-molecule interface, and the energy alignment between the conduction orbital and the Fermi level of the electrode. This exhaustive statistical approach was employed to study single-molecule junctions of 1,4-benzenediamine (BDA), 1,4-butanediamine (C4DA), and 1,4-benzenedithiol (BDT). A single interfacial configuration was observed for both BDA and C4DA junctions, while three different interfacial arrangements were resolved for BDT. This multiplicity is due to different molecular adsorption sites on the Au surface namely on-top, hollow, and bridge. Furthermore, C4DA junctions present a fluctuating I-V curve arising from the greater conformational freedom of the saturated alkyl chain, in sharp contrast with the rigid aromatic backbone of both BDA and BDT. PMID:27221947

  19. Quantum transport through aromatic molecules

    SciTech Connect

    Ojeda, J. H.; Rey-González, R. R.; Laroze, D.

    2013-12-07

    In this paper, we study the electronic transport properties through aromatic molecules connected to two semi-infinite leads. The molecules are in different geometrical configurations including arrays. Using a nearest neighbor tight-binding approach, the transport properties are analyzed into a Green's function technique within a real-space renormalization scheme. We calculate the transmission probability and the Current-Voltage characteristics as a function of a molecule-leads coupling parameter. Our results show different transport regimes for these systems, exhibiting metal-semiconductor-insulator transitions and the possibility to employ them in molecular devices.

  20. Relative Sizes of Organic Molecules

    NASA Technical Reports Server (NTRS)

    2000-01-01

    This computer graphic depicts the relative complexity of crystallizing large proteins in order to study their structures through x-ray crystallography. Insulin is a vital protein whose structure has several subtle points that scientists are still trying to determine. Large molecules such as insuline are complex with structures that are comparatively difficult to understand. For comparison, a sugar molecule (which many people have grown as hard crystals in science glass) and a water molecule are shown. These images were produced with the Macmolecule program. Photo credit: NASA/Marshall Space Flight Center (MSFC)

  1. Organic heterocyclic molecules become superalkalis.

    PubMed

    Reddy, G Naaresh; Giri, Santanab

    2016-09-21

    An organic molecule which behaves like a superalkali has been designed from an aromatic heterocyclic molecule, pyrrole. Using first-principles calculation and a systematic two-step approach, we can have superalkali molecules with a low ionization energy, even lower than that of Cs. Couple cluster (CCSD) calculation reveals that a new heterocycle, C3N2(CH3)5 derived from a well-known aromatic heterocycle, pyrrole (C4H5N) has an ionization energy close to 3.0 eV. A molecular dynamics calculation on C3N2(CH3)5 reveals that the structure is dynamically stable. PMID:27530344

  2. In situ infrared study of catalytic decomposition of NO. Semiannual technical progress report, February 1--August 1, 1996

    SciTech Connect

    Chuang, S.S.C.; Tan, C.D.

    1996-09-20

    During the second semi-annual period, promotion of oxygen desorption to enhance direct NO decomposition over Tb-Pt/Al{sub 2}O{sub 3} catalyst has been studied. Promotion of oxygen desorption at low temperatures holds the key to the development of an effective NO decomposition catalyst. Addition of Tb-oxide to Pt/Al{sub 2}O{sub 3} allows oxygen from dissociated NO to desorb at 593 K which is significantly lower than the reported oxygen desorption temperatures for Pt catalysts. Combined temperature-programmed desorption/reaction with in situ infrared study reveals that desorbed oxygen is produced from decomposition of chelating bidentate nitrato which may be resulted from the reaction of adsorbed oxygen on Pt and adsorbed NO on Tb-oxide. The Tb-promoted Pt/Al{sub 2}O{sub 3} catalyst which possess oxygen desorption capability at low temperatures shows the activity for decomposition of NO to N{sub 2}, N{sub 2}O, and O{sub 2} at 723 K.

  3. Spring-fall asymmetry of substorm strength, geomagnetic activity and solar wind: Implications for semiannual variation and solar hemispheric asymmetry

    USGS Publications Warehouse

    Mursula, K.; Tanskanen, E.; Love, J.J.

    2011-01-01

    We study the seasonal variation of substorms, geomagnetic activity and their solar wind drivers in 1993-2008. The number of substorms and substorm mean duration depict an annual variation with maxima in Winter and Summer, respectively, reflecting the annual change of the local ionosphere. In contradiction, substorm mean amplitude, substorm total efficiency and global geomagnetic activity show a dominant annual variation, with equinoctial maxima alternating between Spring in solar cycle 22 and Fall in cycle 23. The largest annual variations were found in 1994 and 2003, in the declining phase of the two cycles when high-speed streams dominate the solar wind. A similar, large annual variation is found in the solar wind driver of substorms and geomagnetic activity, which implies that the annual variation of substorm strength, substorm efficiency and geomagnetic activity is not due to ionospheric conditions but to a hemispherically asymmetric distribution of solar wind which varies from one cycle to another. Our results imply that the overall semiannual variation in global geomagnetic activity has been seriously overestimated, and is largely an artifact of the dominant annual variation with maxima alternating between Spring and Fall. The results also suggest an intimate connection between the asymmetry of solar magnetic fields and some of the largest geomagnetic disturbances, offering interesting new pathways for forecasting disturbances with a longer lead time to the future. Copyright ?? 2011 by the American Geophysical Union.

  4. Spring-fall asymmetry of substorm strength, geomagnetic activity and solar wind: Implications for semiannual variation and solar hemispheric asymmetry

    USGS Publications Warehouse

    Marsula, K.; Tanskanen, E.; Love, J.J.

    2011-01-01

    We study the seasonal variation of substorms, geomagnetic activity and their solar wind drivers in 1993–2008. The number of substorms and substorm mean duration depict an annual variation with maxima in Winter and Summer, respectively, reflecting the annual change of the local ionosphere. In contradiction, substorm mean amplitude, substorm total efficiency and global geomagnetic activity show a dominant annual variation, with equinoctial maxima alternating between Spring in solar cycle 22 and Fall in cycle 23. The largest annual variations were found in 1994 and 2003, in the declining phase of the two cycles when high-speed streams dominate the solar wind. A similar, large annual variation is found in the solar wind driver of substorms and geomagnetic activity, which implies that the annual variation of substorm strength, substorm efficiency and geomagnetic activity is not due to ionospheric conditions but to a hemispherically asymmetric distribution of solar wind which varies from one cycle to another. Our results imply that the overall semiannual variation in global geomagnetic activity has been seriously overestimated, and is largely an artifact of the dominant annual variation with maxima alternating between Spring and Fall. The results also suggest an intimate connection between the asymmetry of solar magnetic fields and some of the largest geomagnetic disturbances, offering interesting new pathways for forecasting disturbances with a longer lead time to the future.

  5. Sampling and analyses report for June 1992 semiannual postburn sampling at the RM1 UCG site, Hanna, Wyoming

    SciTech Connect

    Lindblom, S.R.

    1992-08-01

    The Rocky Mountain 1 (RMl) underground coal gasification (UCG) test was conducted from November 16, 1987 through February 26, 1988 (United Engineers and Constructors 1989) at a site approximately one mile south of Hanna, Wyoming. The test consisted of dual module operation to evaluate the controlled retracting injection point (CRIP) technology, the elongated linked well (ELW) technology, and the interaction of closely spaced modules operating simultaneously. The test caused two cavities to be formed in the Hanna No. 1 coal seam and associated overburden. The Hanna No. 1 coal seam is approximately 30 ft thick and lays at depths between 350 ft and 365 ft below the surface in the test area. The coal seam is overlain by sandstones, siltstones and claystones deposited by various fluvial environments. The groundwater monitoring was designed to satisfy the requirements of the Wyoming Department of Environmental Quality (WDEQ) in addition to providing research data toward the development of UCG technology that minimizes environmental impacts. The June 1992 semiannual groundwater.sampling took place from June 10 through June 13, 1992. This event occurred nearly 34 months after the second groundwater restoration at the RM1 site and was the fifteenth sampling event since UCG operations ceased. Samples were collected for analyses of a limited suite set of parameters as listed in Table 1. With a few exceptions, the groundwater is near baseline conditions. Data from the field measurements and analysis of samples are presented. Benzene concentrations in the groundwater were below analytical detection limits.

  6. Collisions of molecules with clusters: A quasiclassical study

    SciTech Connect

    Jellinek, J.; Guevenc, Z.B.

    1993-08-01

    Presented are results of a quasiclassical simulation study of processes induced by a collision of a D{sub 2} molecule with a Ni{sub 13} cluster. Focus was on the reactive channel, i.e., dissociative adsorption of the molecule. Dependence on factors such as the collision energy, initial (quantized) rovibrational state of the molecule, and structure and temperature of cluster were analyzed. Direct and indirect (involving formation of transient complexes -- resonances) reaction pathways were considered and characterized quantitatively. We have illustrated how multidimensional potential energy surfaces describing cluster-molecule interactions can be analyzed in terms of a reduced set of relevant degrees of freedom and the topologies of these surfaces correlated with dynamical phenomena extracted from the calculations. The complex problem of ``tuning`` the cluster-molecule interaction potential using experimental data has also been addressed, and a specific example of such ``tuning`` has been given. It underscores the crucial role of the intimate interplay between theory and experiment, especially in the field of clusters where, because of the large number of degrees of freedom involved, first principle calculations are (and will remain) of limited feasibility. More generally, the analysis and the discussion presented show that the phenomena and problems relevant for cluster-molecule collisions -- a new research area by all accounts have much in common with those encountered in nucleus-nucleus, atom-atom, atom-molecule, and molecule-molecule collisions -- research fields with a considerable history.

  7. Molecules production/losses on surfaces under plasma exposure

    NASA Astrophysics Data System (ADS)

    Guaitella, O.; Marinov, D.; Rousseau, A.

    2008-10-01

    The production/losses of molecules on surfaces such as walls plasma reactors is interesting for numerous applications but especially for plasma/catalyst coupling used in air treatment devices. The processes like adsorption, desorption, surface production or destruction of molecules on different surfaces are crucial to understand the kinetics of molecule oxidation by air plasma. These mechanisms are studied for C2H2, NO and NO2 molecules in a low pressure discharge (1mbar) in a 50 cm long tube with IR tunable diodes to perform time resolved in situ measurements during the plasma ``on'' phase as well as after switching off the plasma.Surfaces are treated by different plasmas (capacitive or DC discharge) in Ar, O2, N2 or air, for several pretreatment durations, injected powers, with pulsed or continuous plasma. These parameters are used to separate cleaning of adsorption sites from adsorption of reacting species which could both induce losses of molecules considered on surface. After these different pre-treatment procedures, two kinds of experiments are made:i)the study of molecule losses on pre-treated surfaces by introducing a controled amount of molecules in the closed tube reactor; this gives information about the adsorption of the introduced molecule on vacant sites or its reactivity with species already adsorbed during the pre-treatment ii)the production of molecules by a N2 or O2 plasma reacting with species adsorbed on wall during pretreatment.

  8. The quantum matrix and information from the hydrocarbon oil molecule

    NASA Astrophysics Data System (ADS)

    Seyful-Mulyukov, R. B.

    2016-03-01

    The quantum matrix of the hydrocarbon (HC) molecule is substantiated. On the basis of its properties and behavior, the genesis of oil is explained as a process of self-evolution of oil and preservation of molecules of different composition and generation time. Individual HC molecules are generated in nanoseconds, and the period of the genesis of oil is comparable with that of migration of the HC fluid from the mantle to the deposit. A model of subatomic abiogenic genesis of oil is presented. Hydrocarbon (HC) molecules of various structure and composition are formed due to interaction of the valency electron orbitals of C and H atoms, the elemental particles of which are quantum objects and carriers of information. On the basis of this, the term quantum matrix of the HC molecule, the properties and behavior of which explain the genesis of oil as a process of its self-evolution and preservation of the molecules of various composition and the period of generation of oil, is substantiated. It is proved that individual HC molecules are generated within nanoseconds and the period of origin of the entire assemblage of more than 500 molecules of oil of various types is comparable with the period of migration of the HC fluid from the mantle to the deposit.

  9. Fluorescence Microscopy of Single Molecules

    ERIC Educational Resources Information Center

    Zimmermann, Jan; van Dorp, Arthur; Renn, Alois

    2004-01-01

    The investigation of photochemistry and photophysics of individual quantum systems is described with the help of a wide-field fluorescence microscopy approach. The fluorescence single molecules are observed in real time.

  10. Moving Molecules and Mothball Madness.

    ERIC Educational Resources Information Center

    Strain, John

    1993-01-01

    Describes concrete demonstrations on the states of matter. In the first demonstration, students represent molecules; and, in the second demonstration, moth balls are heated to produce a change of state. (PR)

  11. Molecule-hugging graphene nanopores

    PubMed Central

    Garaj, Slaven; Liu, Song; Golovchenko, Jene A.; Branton, Daniel

    2013-01-01

    It has recently been recognized that solid-state nanopores in single-atomic-layer graphene membranes can be used to electronically detect and characterize single long charged polymer molecules. We have now fabricated nanopores in single-layer graphene that are closely matched to the diameter of a double-stranded DNA molecule. Ionic current signals during electrophoretically driven translocation of DNA through these nanopores were experimentally explored and theoretically modeled. Our experiments show that these nanopores have unusually high sensitivity (0.65 nA/Å) to extremely small changes in the translocating molecule’s outer diameter. Such atomically short graphene nanopores can also resolve nanoscale-spaced molecular structures along the length of a polymer, but do so with greatest sensitivity only when the pore and molecule diameters are closely matched. Modeling confirms that our most closely matched pores have an inherent resolution of ≤0.6 nm along the length of the molecule. PMID:23836648

  12. Cobalt single-molecule magnet

    NASA Astrophysics Data System (ADS)

    Yang, En-Che; Hendrickson, David N.; Wernsdorfer, Wolfgang; Nakano, Motohiro; Zakharov, Lev N.; Sommer, Roger D.; Rheingold, Arnold L.; Ledezma-Gairaud, Marisol; Christou, George

    2002-05-01

    A cobalt molecule that functions as a single-molecule magnet, [Co4(hmp)4(MeOH)4Cl4], where hmp- is the anion of hydroxymethylpyridine, is reported. The core of the molecule consists of four Co(II) cations and four hmp- oxygen atom ions at the corners of a cube. Variable-field and variable-temperature magnetization data have been analyzed to establish that the molecule has a S=6 ground state with considerable negative magnetoanisotropy. Single-ion zero-field interactions (DSz2) at each cobalt ion are the origin of the negative magnetoanisotropy. A single crystal of the compound was studied by means of a micro-superconducting quantum interference device magnetometer in the range of 0.040-1.0 K. Hysteresis was found in the magnetization versus magnetic field response of this single crystal.

  13. Surface chemistry of deuterated molecules

    NASA Astrophysics Data System (ADS)

    Tielens, A. G. G. M.

    1983-03-01

    The chemical composition of grain mantles is calculated in order to determine the concentration of deuterated molecules relative to their hydrogenated counterparts in grain mantles. The computation takes into account reactions involving deuterium in the gas phase and on grain surfaces. The results show that the abundance of deuterium molecules in grain mantles is much higher than expected on the basis of the cosmic abundance ratio of D to H. HDCO has a relatively high abundance in grain mantles as compared to other deuterated molecules, due to the fact that H abstraction from HDCO has a lower activation barrier than D abstraction. The infrared characteristics of the calculated grain mantles are discussed and observational tests of the model calcultions are suggested. The contribution of grain surface chemistry to the concentration of molecules in the gas phase is briefly considered.

  14. Molecules as magnetic probes of starspots

    NASA Astrophysics Data System (ADS)

    Afram, N.; Berdyugina, S. V.

    2015-04-01

    Context. Stellar dynamo processes can be explored by measuring the magnetic field. This is usually obtained using the atomic and molecular Zeeman effect in spectral lines. While the atomic Zeeman effect can only access warmer regions, the use of molecular lines is of advantage for studying cool objects. The molecules MgH, TiO, CaH, and FeH are suited to probe stellar magnetic fields, each one for a different range of spectral types, by considering the signal that is obtained from modeling various spectral types. Aims: We have analyzed the usefulness of different molecules (MgH, TiO, CaH, and FeH) as diagnostic tools for studying stellar magnetism on active G-K-M dwarfs. We investigate the temperature range in which the selected molecules can serve as indicators for magnetic fields on highly active cool stars and present synthetic Stokes profiles for the modeled spectral type. Methods: We modeled a star with a spot size of 10% of the stellar disk and a spot comprising either only longitudinal or only transverse magnetic fields and estimated the strengths of the polarization Stokes V and Q signals for the molecules MgH, TiO, CaH, and FeH. We combined various photosphere and spot models according to realistic scenarios. Results: In G dwarfs, the molecules MgH and FeH show overall the strongest Stokes V and Q signals from the starspot, whereas FeH has a stronger Stokes V signal in all G dwarfs with a spot temperature of 3800 K. In K dwarfs, CaH signals are generally stronger, and the TiO signature is most prominent in M dwarfs. Conclusions: Modeling synthetic polarization signals from starspots for a range of G-K-M dwarfs leads to differences in the prominence of various molecular signatures in different wavelength regions, which helps to efficiently select targets and exposure times for observations.

  15. Chiral Sensitivity in Electron-Molecule Interactions

    NASA Astrophysics Data System (ADS)

    Dreiling, Joan

    2015-09-01

    All molecular forms of life possess a chiral asymmetry, with amino acids and sugars found respectively in L- and D-enantiomers only. The primordial origin of this enantiomeric excess is unknown. One possible explanation is given by the Vester- Ulbricht hypothesis, which suggests that left-handed electrons present in beta-radiation, produced by parity-violating weak decays, interacted with biological precursors and preferentially destroyed one of the two enantiomers. Experimental tests of this idea have thus far yielded inconclusive results. We show direct evidence for chirally-dependent bond breaking through a dissociative electron attachment (DEA) reaction when spin-polarized electrons are incident on gas-phase chiral molecules. This provides unambiguous evidence for a well-defined, chirally-sensitive destructive molecular process and, as such, circumstantial evidence for the Vester-Ulbricht hypothesis. I will also present the results of our systematic study of the DEA asymmetry for different chiral halocamphor molecules. Three halocamphor molecules were investigated: 3-bromocamphor (C10H15BrO), 3-iodocamphor(C10H15IO), and 10-iodocamphor. The DEA asymmetries collected for bromocamphor and iodocamphor are qualitatively different, suggesting that the atomic number of the heaviest atom in the molecule plays a crucial role in the asymmetric interactions. The DEA asymmetry data for 3- and 10-iodocamphor have the same qualitative behavior, but the 10-iodocamphor asymmetry is about twice as large at the lowest energies investigated, so the location of the heavy atom in the camphor molecule also affects the asymmetries. This work was performed at the University of Nebraska-Lincoln. This project is funded by NSF Grant PHY-1206067.

  16. Oligomer Molecules for Efficient Organic Photovoltaics.

    PubMed

    Lin, Yuze; Zhan, Xiaowei

    2016-02-16

    Solar cells, a renewable, clean energy technology that efficiently converts sunlight into electricity, are a promising long-term solution for energy and environmental problems caused by a mass of production and the use of fossil fuels. Solution-processed organic solar cells (OSCs) have attracted much attention in the past few years because of several advantages, including easy fabrication, low cost, lightweight, and flexibility. Now, OSCs exhibit power conversion efficiencies (PCEs) of over 10%. In the early stage of OSCs, vapor-deposited organic dye materials were first used in bilayer heterojunction devices in the 1980s, and then, solution-processed polymers were introduced in bulk heterojunction (BHJ) devices. Relative to polymers, vapor-deposited small molecules offer potential advantages, such as a defined molecular structure, definite molecular weight, easy purification, mass-scale production, and good batch-to-batch reproducibility. However, the limited solubility and high crystallinity of vapor-deposited small molecules are unfavorable for use in solution-processed BHJ OSCs. Conversely, polymers have good solution-processing and film-forming properties and are easily processed into flexible devices, whereas their polydispersity of molecular weights and difficulty in purification results in batch to batch variation, which may hamper performance reproducibility and commercialization. Oligomer molecules (OMs) are monodisperse big molecules with intermediate molecular weights (generally in the thousands), and their sizes are between those of small molecules (generally with molecular weights <1000) and polymers (generally with molecular weights >10000). OMs not only overcome shortcomings of both vapor-deposited small molecules and solution-processed polymers, but also combine their advantages, such as defined molecular structure, definite molecular weight, easy purification, mass-scale production, good batch-to-batch reproducibility, good solution processability

  17. Oligomer Molecules for Efficient Organic Photovoltaics.

    PubMed

    Lin, Yuze; Zhan, Xiaowei

    2016-02-16

    Solar cells, a renewable, clean energy technology that efficiently converts sunlight into electricity, are a promising long-term solution for energy and environmental problems caused by a mass of production and the use of fossil fuels. Solution-processed organic solar cells (OSCs) have attracted much attention in the past few years because of several advantages, including easy fabrication, low cost, lightweight, and flexibility. Now, OSCs exhibit power conversion efficiencies (PCEs) of over 10%. In the early stage of OSCs, vapor-deposited organic dye materials were first used in bilayer heterojunction devices in the 1980s, and then, solution-processed polymers were introduced in bulk heterojunction (BHJ) devices. Relative to polymers, vapor-deposited small molecules offer potential advantages, such as a defined molecular structure, definite molecular weight, easy purification, mass-scale production, and good batch-to-batch reproducibility. However, the limited solubility and high crystallinity of vapor-deposited small molecules are unfavorable for use in solution-processed BHJ OSCs. Conversely, polymers have good solution-processing and film-forming properties and are easily processed into flexible devices, whereas their polydispersity of molecular weights and difficulty in purification results in batch to batch variation, which may hamper performance reproducibility and commercialization. Oligomer molecules (OMs) are monodisperse big molecules with intermediate molecular weights (generally in the thousands), and their sizes are between those of small molecules (generally with molecular weights <1000) and polymers (generally with molecular weights >10000). OMs not only overcome shortcomings of both vapor-deposited small molecules and solution-processed polymers, but also combine their advantages, such as defined molecular structure, definite molecular weight, easy purification, mass-scale production, good batch-to-batch reproducibility, good solution processability

  18. The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules.

    PubMed

    Lameijer, Eric-Wubbo; Kok, Joost N; Bäck, Thomas; Ijzerman, Ad P

    2006-01-01

    We developed a software tool to design drug-like molecules, the "Molecule Evoluator", which we introduce and describe here. An atom-based evolutionary approach was used allowing both several types of mutation and crossover to occur. The novelty, we claim, is the unprecedented interactive evolution, in which the user acts as a fitness function. This brings a human being's creativity, implicit knowledge, and imagination into the design process, next to the more standard chemical rules. Proof-of-concept was demonstrated in a number of ways, both computationally and in the lab. Thus, we synthesized a number of compounds designed with the aid of the Molecule Evoluator. One of these is described here, a new chemical entity with activity on alpha-adrenergic receptors.

  19. Hydrazyl-nitrones, novel hybrid molecules in free radical research.

    PubMed

    Ionita, Petre

    2006-01-01

    This work describes the synthesis and characterisation of some novel hybrid molecules which contains in the same molecule a free radical moiety of hydrazyl type and a spin-trap moiety of nitrone type. The new compounds synthesized have multiple and easy to follow spectroscopic properties, making them useful as sensors or probes in radical chemistry. The new class of hydrazyl-nitrone molecules can act, in a single step process, as both generator and spin-trap of short-lived radicals. The hybrid molecules can be also involved in acid-base or redox processes, and the chemical processes can be easily monitored by visible or electron paramagnetic resonance spectroscopy. The excellent generator and trap properties recommend them as valuable sensors and probes in radical chemistry.

  20. Single-Molecule Imaging of Cellular Signaling

    NASA Astrophysics Data System (ADS)

    De Keijzer, Sandra; Snaar-Jagalska, B. Ewa; Spaink, Herman P.; Schmidt, Thomas

    Single-molecule microscopy is an emerging technique to understand the function of a protein in the context of its natural environment. In our laboratory this technique has been used to study the dynamics of signal transduction in vivo. A multitude of signal transduction cascades are initiated by interactions between proteins in the plasma membrane. These cascades start by binding a ligand to its receptor, thereby activating downstream signaling pathways which finally result in complex cellular responses. To fully understand these processes it is important to study the initial steps of the signaling cascades. Standard biological assays mostly call for overexpression of the proteins and high concentrations of ligand. This sets severe limits to the interpretation of, for instance, the time-course of the observations, given the large temporal spread caused by the diffusion-limited binding processes. Methods and limitations of single-molecule microscopy for the study of cell signaling are discussed on the example of the chemotactic signaling of the slime-mold Dictyostelium discoideum. Single-molecule studies, as reviewed in this chapter, appear to be one of the essential methodologies for the full spatiotemporal clarification of cellular signaling, one of the ultimate goals in cell biology.